Gaussian 09 GINC-KIMIK2120 CBGUSER 000118553 EM64L-G09RevD.01 28-Aug-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 168.10849999999994 0 1 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19117.inp" -scrdir="/scratch/" chk=000118553.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 000118553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 13 13 13 11 12 5 12 16 11 22 23 6 7 8 11 9 14 10 15 10 17 18 13 19 20 21 1.2418 1.2267 1.3977 1.3997 1.0171 1.3903 1.015 1.0146 1.3949 1.3949 1.3948 1.4576 1.3947 1.0803 1.3949 1.087 1.395 1.0863 1.086 1.5081 1.0937 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 11 11 22 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 4 2 2 3 12 12 12 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 22 23 23 6 7 7 8 11 11 9 14 14 10 15 15 10 17 17 9 18 18 4 6 6 3 13 13 19 20 21 20 21 21 128.0511 115.8267 116.1223 122.0915 120.9574 116.9511 120.9901 119.0096 120.0003 120.0043 121.3849 118.6107 119.9976 124.7369 115.2655 119.9999 120.7205 119.2796 120.0093 120.0918 119.8989 119.9886 120.0066 120.0048 121.0935 121.2947 117.6058 127.5169 120.7961 111.6868 109.7376 109.8192 109.8494 108.9741 109.5456 108.8948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 5 5 16 16 22 22 23 23 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 14 14 6 6 15 15 7 7 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 5 5 12 12 12 12 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 7 6 7 2 13 2 13 1 6 1 6 8 11 8 11 9 14 9 14 10 15 10 15 1 4 1 4 10 17 10 17 9 18 9 18 8 18 8 18 19 20 21 19 20 21 -179.9596 0.0051 0.0724 -179.9629 0.188 -179.9974 -179.8441 -0.0294 179.5574 0.443 -0.4941 -179.6085 179.9691 -0.0064 0.0048 -179.9707 -179.9555 0.0614 0.0094 -179.9736 -0.0049 -179.9753 179.9713 0.0009 90.8665 -90.021 -89.1093 90.0032 -0.0237 179.9978 179.9609 -0.0176 -0.0094 -179.9888 179.9615 -0.0179 0.0236 -179.997 -179.9978 -0.0184 118.1104 -1.6579 -121.398 -61.7185 178.5133 58.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4558 LenP2D= 15832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00673 0.01376 0.01650 0.01715 0.01763 0.01866 0.01962 0.02021 0.02086 0.02156 0.02160 0.02165 0.02170 0.02216 0.03318 0.03627 0.06029 0.07208 0.07400 0.14376 0.15737 0.15986 0.15996 0.16000 0.16029 0.16069 0.16275 0.16398 0.16529 0.21956 0.22373 0.23376 0.24014 0.24615 0.24777 0.26220 0.27798 0.31909 0.34055 0.34426 0.34445 0.34699 0.35242 0.35303 0.35623 0.35785 0.38356 0.40955 0.42889 0.44221 0.45140 0.45266 0.45438 0.46065 0.46430 0.46655 0.47759 0.49479 0.59356 0.81090 0.85651 0.87763 RFO step: Lambda=-5.12165115D-07. 1 2 3 0.00167370 0.00000236 0.00000000 0.00000172 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.43276 2.39506 2.66350 2.64232 1.97491 2.60941 1.92011 1.92604 2.72859 2.69428 2.68808 2.82961 2.65564 2.06238 2.65575 2.07159 2.67614 2.07045 2.06830 2.88661 2.08936 2.07755 2.08854 2.24701 1.95993 2.07606 2.15549 2.04358 2.08043 2.07236 2.12915 2.08167 2.06809 2.10553 2.10956 2.10160 2.06285 2.11873 2.12666 2.09720 2.05883 2.10989 2.07942 2.09382 2.07775 2.09957 2.10585 2.06971 2.14424 2.06917 2.17422 2.13633 1.97262 1.93271 1.89969 1.94249 1.90247 1.87841 1.90757 3.09379 -0.05059 -0.06858 3.07022 -0.01445 3.12143 -3.13408 0.00181 -3.02487 0.10511 0.02365 -3.12955 3.09777 -0.04444 -0.04111 3.09987 -3.11447 0.02276 0.02432 -3.12163 0.02917 -3.07815 -3.11180 0.06406 0.18356 -2.94590 -2.95866 0.19507 0.00584 3.13557 -3.13125 -0.00152 0.00049 -3.13445 3.10854 -0.02641 -0.01848 3.11644 3.13507 -0.01320 2.01939 -0.07167 -2.17509 -1.11664 3.07549 0.97207 0.00050 0.00003 0.00009 0.00003 -0.00005 -0.00010 -0.00001 0.00004 0.00003 0.00000 0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00010 -0.00002 0.00001 -0.00012 0.00011 0.00001 -0.00003 0.00003 0.00000 -0.00007 0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00013 0.00002 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00009 -0.00003 -0.00005 -0.00003 0.00006 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00006 0.00009 -0.00003 -0.00012 0.00015 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00004 0.00004 0.00000 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00006 0.00001 -0.00032 -0.00037 -0.00027 -0.00032 0.00013 0.00008 0.00038 0.00062 0.00008 0.00032 -0.00039 -0.00034 -0.00034 -0.00029 0.00022 0.00005 0.00017 -0.00001 0.00032 0.00042 0.00027 0.00037 0.00090 0.00064 0.00095 0.00069 0.00004 -0.00005 0.00022 0.00014 -0.00011 0.00000 -0.00022 -0.00011 -0.00007 -0.00019 0.00001 -0.00010 0.00067 0.00062 0.00067 0.00071 0.00067 0.00071 0.00012 0.00003 0.00024 -0.00001 -0.00007 -0.00019 -0.00006 0.00006 0.00008 -0.00002 0.00006 0.00031 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00007 0.00007 0.00000 -0.00002 0.00007 -0.00001 -0.00005 0.00018 -0.00005 0.00007 0.00000 0.00002 -0.00001 -0.00006 -0.00038 0.00045 0.00008 -0.00005 -0.00003 0.00007 0.00005 -0.00010 -0.00003 -0.00005 0.00009 -0.00002 -0.00004 0.00006 -0.00018 0.00004 0.00015 -0.00009 0.00003 0.00006 -0.00022 -0.00011 0.00009 -0.00010 0.00010 0.00024 0.00050 0.00063 0.00064 0.00078 0.00035 -0.00007 0.00020 -0.00023 -0.00333 -0.00223 -0.00077 0.00034 0.00079 0.00103 0.00066 0.00090 -0.00056 -0.00035 -0.00043 -0.00022 -0.00047 -0.00097 -0.00071 -0.00121 -0.00244 -0.00359 -0.00219 -0.00335 -0.00002 0.00008 -0.00024 -0.00014 0.00002 0.00004 0.00052 0.00054 0.00023 0.00021 0.00013 0.00011 -0.00460 -0.00428 -0.00456 -0.00418 -0.00386 -0.00414 0.00025 0.00005 0.00023 0.00000 -0.00004 -0.00015 -0.00004 0.00006 0.00012 -0.00001 0.00007 0.00025 -0.00002 0.00003 -0.00003 0.00000 0.00006 0.00001 0.00002 0.00006 0.00007 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00013 -0.00008 0.00012 -0.00004 0.00007 -0.00003 -0.00003 -0.00039 0.00043 0.00006 -0.00011 0.00006 0.00004 -0.00007 0.00004 0.00000 -0.00008 0.00008 -0.00002 -0.00003 0.00005 -0.00013 -0.00001 0.00015 -0.00013 0.00007 0.00006 -0.00017 -0.00013 0.00005 -0.00007 0.00010 0.00023 0.00056 0.00064 0.00033 0.00041 0.00008 -0.00039 0.00033 -0.00015 -0.00295 -0.00160 -0.00069 0.00066 0.00040 0.00069 0.00032 0.00061 -0.00034 -0.00030 -0.00026 -0.00022 -0.00015 -0.00055 -0.00044 -0.00084 -0.00154 -0.00295 -0.00125 -0.00265 0.00002 0.00003 -0.00002 0.00000 -0.00008 0.00005 0.00030 0.00043 0.00015 0.00002 0.00014 0.00001 -0.00393 -0.00366 -0.00389 -0.00347 -0.00320 -0.00343 2.43301 2.39511 2.66373 2.64232 1.97487 2.60926 1.92007 1.92610 2.72870 2.69427 2.68816 2.82986 2.65562 2.06241 2.65573 2.07160 2.67619 2.07046 2.06832 2.88667 2.08943 2.07757 2.08852 2.24701 1.96000 2.07599 2.15563 2.04350 2.08055 2.07232 2.12922 2.08164 2.06806 2.10514 2.10999 2.10166 2.06273 2.11879 2.12670 2.09713 2.05888 2.10989 2.07934 2.09390 2.07773 2.09954 2.10589 2.06958 2.14423 2.06933 2.17408 2.13640 1.97268 1.93254 1.89956 1.94254 1.90240 1.87851 1.90781 3.09435 -0.04996 -0.06825 3.07063 -0.01437 3.12104 -3.13375 0.00166 -3.02782 0.10351 0.02296 -3.12889 3.09817 -0.04375 -0.04079 3.10047 -3.11481 0.02246 0.02406 -3.12185 0.02902 -3.07869 -3.11224 0.06322 0.18202 -2.94885 -2.95990 0.19241 0.00586 3.13560 -3.13127 -0.00152 0.00041 -3.13441 3.10884 -0.02597 -0.01833 3.11645 3.13521 -0.01319 2.01546 -0.07533 -2.17898 -1.12011 3.07229 0.96864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000059 0.008203 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.188727e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 13 13 13 11 12 5 12 16 11 22 23 6 7 8 11 9 14 10 15 10 17 18 13 19 20 21 1.2874 1.2674 1.4095 1.3983 1.0451 1.3808 1.0161 1.0192 1.4439 1.4258 1.4225 1.4974 1.4053 1.0914 1.4054 1.0962 1.4162 1.0956 1.0945 1.5275 1.1056 1.0994 1.1052 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 11 11 22 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 4 2 2 3 12 12 12 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 22 23 23 6 7 7 8 11 11 9 14 14 10 15 15 10 17 17 9 18 18 4 6 6 3 13 13 19 20 21 20 21 21 128.7444 112.2958 118.9496 123.5007 117.0885 119.1997 118.7374 121.9915 119.2709 118.4929 120.638 120.869 120.4128 118.1924 121.3943 121.8487 120.1609 117.9624 120.8875 119.142 119.967 119.0463 120.2965 120.6561 118.5855 122.856 118.555 124.5734 122.4028 113.023 110.7361 108.8442 111.2966 109.0034 107.6251 109.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 16 16 5 5 16 16 22 22 23 23 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 14 14 6 6 15 15 7 7 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 5 5 5 5 12 12 12 12 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 6 7 6 7 2 13 2 13 1 6 1 6 8 11 8 11 9 14 9 14 10 15 10 15 1 4 1 4 10 17 10 17 9 18 9 18 8 18 8 18 19 20 21 19 20 177.2609 -2.8989 -3.9294 175.9109 -0.828 178.8449 -179.5694 0.1035 -173.3125 6.0226 1.3549 -179.31 177.489 -2.5461 -2.3556 177.6093 -178.4458 1.3043 1.3936 -178.8563 1.6716 -176.3648 -178.2932 3.6704 10.5174 -168.7876 -169.5186 11.1765 0.3345 179.655 -179.4075 -0.087 0.0281 -179.591 178.106 -1.5132 -1.0591 178.5587 179.626 -0.7562 115.7023 -4.1065 -124.6234 -63.9788 176.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.721735 0.000000 3.444033 2.357003 0.000000 2.293069 5.746457 3.489206 0.000000 3.253615 3.011010 1.397720 3.306987 0.000000 2.355239 4.392836 2.430449 2.436313 1.394895 0.000000 4.509884 2.840569 2.406287 4.548720 1.394860 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0.00326 -0.00023 -0.00699 0.00243 -0.00250 -0.00397 0.00003 -0.00005 0.00001 0.00051 -0.00033 0.00047 0.00100 0.00186 0.00050 0.00059 0.00052 0.00020 0.00102 -0.00221 0.00898 -0.00609 -0.00080 -0.01718 0.00997 0.01146 -0.00626 -0.03846 -0.00123 -0.04733 0.00059 0.01169 -0.09468 -0.07132 -0.02226 0.00358 -0.01782 -0.01398 0.00295 0.08411 -0.02523 0.00154 0.03929 0.01743 0.01271 -0.04893 -0.01577 -0.00486 -0.02355 -0.05360 -0.01655 0.01048 0.02810 -0.09392 0.13362 0.00730 0.04932 -0.65562 -0.83879 -1.07801 -0.45573 0.07782 1.14972 0.51102 0.08869 -0.24329 -0.17725 0.11924 0.00051 -0.27913 -0.64102 0.00773 0.03888 0.38019 -0.32026 0.32903 0.02996 -0.59025 -0.41261 0.11561 -0.27150 -0.04948 -0.04775 0.35440 -0.19798 -0.08568 -0.10868 0.16398 0.22368 -0.06504 -0.15687 -0.14245 0.08883 0.09228 -0.02070 0.23537 0.07306 0.13713 -0.15148 -0.26178 0.21412 0.25192 -0.07097 0.16996 0.08863 0.11027 0.60119 0.04059 0.11344 0.33554 -0.39946 0.11684 0.13929 0.25245 -0.18360 0.33078 1.71126 -0.90026 0.80141 0.15411 -0.36354 -0.44177 1.45831 -0.17635 -0.93951 -0.29222 -0.31893 -0.53102 -0.05153 -0.02549 0.19227 0.17721 0.16692 -0.29447 0.04931 -0.13126 -0.00077 0.60916 0.10600 -0.21167 -0.40497 -0.07326 0.28433 -0.08329 -0.00816 0.02568 0.04985 0.01887 -0.00024 0.00195 -0.02019 -0.03120 -0.02437 0.00031 -0.01158 -0.02108 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85920 0.97441 0.84709 1.01724 1.25285 1.11972 0.36629 0.37513 0.27111 1.13245 0.85924 0.97256 0.84200 1.28565 1.10991 1.01092 0.39829 0.23331 0.37506 1.15910 0.83113 0.82236 0.74262 0.97695 0.99248 1.17100 0.08196 0.18562 0.48089 1.15917 0.83127 0.83119 0.70898 1.17045 0.99303 0.97169 0.55038 0.22141 0.16805 1.17430 0.81391 0.76513 0.29995 0.86853 0.92473 0.81958 -0.07033 -0.08579 0.19605 1.17416 0.81391 0.75311 0.33962 0.92917 0.90899 0.84395 -0.09652 -0.08231 0.23752 1.17428 0.81403 0.75209 0.52860 0.97777 0.91155 0.76712 0.12944 0.05280 0.23462 1.17435 0.81403 0.75429 0.53149 0.93874 0.92902 0.76498 0.16149 0.04764 0.24089 1.17439 0.81406 0.75584 0.53548 0.92437 0.95046 0.74655 -0.03864 0.14984 0.23974 1.17436 0.81414 0.75420 0.50495 0.93922 0.92461 0.76885 0.09882 0.02281 0.24410 1.17447 0.81387 0.79075 0.27325 0.74344 0.92899 0.84544 0.19322 0.16158 0.04900 1.17450 0.81416 0.79304 0.21696 0.86358 0.90315 0.73664 0.09641 0.03714 0.15593 1.17415 0.81425 0.72706 0.71649 0.92607 0.90460 0.93151 0.22650 0.19814 0.19857 0.50984 0.17521 0.51862 0.22726 0.49898 0.16015 0.51998 0.24269 0.52000 0.24375 0.50935 0.24545 0.50767 0.22493 0.51062 0.25751 0.49245 0.17864 0.49047 0.17387 -0.9856 -2.1898 -3.7954 4.4913 -75.7758 -69.8533 -77.1972 -10.9370 6.1228 9.8538 -1.5004 4.4221 -2.9218 -10.9370 6.1228 9.8538 -32.8492 11.8053 -9.0700 -11.9509 -19.5269 -4.1350 1.3983 -5.6973 -24.7051 -15.5301 -1834.3037 -1081.5841 -172.1462 -87.5752 -0.5505 23.9908 65.6386 13.5315 17.6289 -517.6884 -351.7143 -240.3127 15.7057 40.1511 16.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956478 0.000000 2.619340 2.360660 0.000000 2.294586 6.543814 4.254631 0.000000 2.943722 3.000128 1.409464 3.787008 0.000000 2.447657 4.424878 2.455284 2.474971 1.443907 0.000000 4.365600 2.893246 2.479645 4.942600 1.425750 2.476034 0.000000 3.717033 5.386240 3.744106 2.896971 2.463318 1.422472 2.820077 0.000000 5.160587 4.237356 3.756454 5.137812 2.456868 2.843692 1.405303 2.431684 0.000000 4.912810 5.330797 4.263000 4.296946 2.854087 2.471484 2.454309 1.405364 1.416151 0.000000 1.287363 5.197347 2.885669 1.380841 2.555503 1.497366 3.852558 2.539922 4.340712 3.839625 0.000000 3.826214 1.267411 1.398254 5.630795 2.531507 3.797851 3.042780 4.989495 4.445922 5.266349 4.264880 0.000000 4.082812 2.452459 2.441135 6.218155 3.815341 4.854920 4.541322 6.182255 5.935128 6.649061 4.903141 1.527528 0.000000 5.021941 2.141461 2.698307 5.900177 2.166580 3.455816 1.091365 3.911330 2.182621 3.450134 4.718523 2.715988 4.234216 0.000000 4.034141 6.436320 4.637238 2.574075 3.463551 2.189092 3.915491 1.096241 3.415057 2.149781 2.763112 5.950842 7.041161 5.006763 0.000000 1.715625 3.273505 1.045079 3.696807 2.048525 2.519150 3.360064 3.932749 4.504135 4.744658 2.358721 2.112333 2.549334 3.717717 4.643187 0.000000 6.236099 4.647055 4.638080 6.207602 3.443777 3.939303 2.162148 3.426752 1.095636 2.180811 5.436252 5.108339 6.631381 2.507498 4.318893 5.472484 0.000000 5.863343 6.339563 5.357137 4.936820 3.948440 3.459867 3.446395 2.173686 2.187242 1.094499 4.712815 6.343002 7.739361 4.358119 2.471768 5.817981 2.521531 0.000000 3.958100 3.150309 2.763722 6.186018 4.112199 5.002658 4.950332 6.344792 6.299143 6.908273 4.898239 2.179849 1.105641 4.744217 7.130395 2.631373 7.042439 7.988466 0.000000 5.179156 2.563080 3.363496 7.292748 4.655150 5.815845 5.148742 7.088807 6.552990 7.417292 5.970217 2.151014 1.099394 4.629549 8.000576 3.620138 7.120397 8.492659 1.795195 0.000000 3.805628 3.203084 2.711510 5.936069 4.078399 4.915986 4.980625 6.293026 6.331436 6.906228 4.725281 2.186582 1.105206 4.814147 7.069026 2.534304 7.104342 7.997272 1.784352 1.798101 0.000000 3.231070 7.022062 4.848414 1.016077 4.117479 2.700569 5.060830 2.601559 4.980902 3.931013 2.118477 6.235480 6.982348 6.092014 1.970475 4.453586 5.991029 4.383579 7.016635 8.031631 6.738406 0.000000 2.471124 7.178957 4.836865 1.019217 4.599373 3.390743 5.843609 3.912606 6.128979 5.314541 2.056032 6.159324 6.527017 6.751469 3.536437 4.106966 7.206537 5.940510 6.414957 7.615456 6.134602 1.755467 0.000000 1.0550576 0.6634270 0.4095758 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4542 LenP2D= 15739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.14D-04 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.838158938162 -607.674453969112 0.163704969050 -608.058775080799 -0.384321111687 -608.109065191845 -0.050290111046 -608.136043617208 -0.026978425363 -608.161055361679 -0.025011744471 -608.163787868748 -0.002732507069 -608.163943563495 -0.000155694747 -608.163968044838 -0.000024481343 -608.164046410183 -0.000078365345 -608.164045157321 0.000001252862 -608.164046755927 -0.000001598607 -608.164046749556 0.000000006371 -608.164046776586 -0.000000027030 -608.164046779321 -0.000000002735 -608.164046779382 -0.000000000060 -608.164046779413 -0.000000000031 -608.164046779410 0.000000000003 -608.164046779 18 6.061040807191e+02 -2.944544208612e+03 9.680243722152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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. -3.87751962e-01 -8.61546880e-01 -1.49320849e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001809903 -0.023687201 0.033536299 0.009623485 0.051553135 -0.000909792 0.004034051 -0.006528563 -0.001636746 0.004078127 0.006001599 -0.006338311 0.018571011 0.009756740 0.000594620 -0.006794563 0.008900880 -0.011373101 -0.002032952 0.027882939 0.000212036 -0.008831354 0.003363086 -0.000384453 -0.002537763 0.003250141 -0.000266412 -0.013289991 0.008715735 0.000737565 -0.004038461 -0.019142680 -0.019521217 -0.006992866 -0.043719368 0.000971809 0.003835137 -0.004900455 -0.000167456 0.010690922 -0.006942212 0.000232730 -0.003961352 -0.004584545 0.000195413 0.001846368 -0.005691864 0.001407024 0.001731018 0.005739663 -0.000140239 -0.005699469 0.003160854 0.000137978 0.000568640 -0.006963985 0.004983307 0.002712264 0.001786497 0.000034528 0.000383208 -0.007560881 -0.004560772 -0.000340719 0.004935195 -0.002543751 -0.001744839 -0.005324710 0.004798942 0.051553135 0.011892085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.193689115867 -608.193704454291 -0.000015338424 -608.193703551043 0.000000903248 -608.193704714148 -0.000001163105 -608.193704737844 -0.000000023696 -608.193704750149 -0.000000012305 -608.193704751138 -0.000000000989 -608.193704751209 -0.000000000070 -608.193704751207 0.000000000002 -608.193704751 9 6.052863631662e+02 -2.929053410397e+03 9.608973826155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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 -18.753935 -18.736242 -14.038236 -14.026349 -10.027632 -10.004585 -9.968105 -9.935776 -9.928235 -9.919004 -9.915640 -9.905835 -9.896510 -0.965136 -0.946885 -0.858766 -0.844656 -0.782465 -0.704544 -0.696598 -0.657071 -0.599921 -0.581003 -0.551552 -0.528131 -0.505274 -0.474765 -0.462073 -0.430161 -0.419409 -0.406036 -0.401971 -0.390301 -0.384446 -0.371250 -0.354775 -0.346730 -0.340079 -0.335978 -0.321023 -0.316261 -0.273778 -0.247204 -0.240594 -0.229682 -0.201571 -0.199084 -0.087484 -0.054487 -0.004533 0.001734 0.037406 0.082410 0.089924 0.105413 0.109914 0.118033 0.131339 0.136019 0.150804 0.166564 0.172414 0.182778 0.186548 0.199915 0.208419 0.212891 0.222976 0.243572 0.247853 0.252796 0.262300 0.267091 0.286283 0.290259 0.296038 0.303055 0.308788 0.339785 0.351489 0.354664 0.360079 0.365274 0.382462 0.390198 0.392308 0.396957 0.403044 0.408538 0.418179 0.425779 0.443154 0.455441 0.494602 0.502596 0.512798 0.514096 0.527011 0.535742 0.586072 0.595489 0.602929 0.611946 0.654339 0.676468 0.691764 0.700161 0.736838 0.769340 0.785556 0.795991 0.818548 0.843701 0.890763 0.916300 0.918668 0.944111 0.954895 0.976786 0.992124 1.012551 1.024385 1.057876 1.068636 1.084294 1.118026 1.155041 1.170430 1.202862 1.251685 1.262283 1.340342 1.374014 1.412155 1.479566 1.681222 1.694291 22.265343 22.414170 22.497576 22.565494 22.583047 22.618937 22.661166 22.682633 22.768512 31.438390 31.519012 41.541643 41.552322 29.117586 29.117454 22.045663 22.043558 15.958074 15.958897 15.956257 15.953941 15.954776 15.955591 15.955546 15.953888 15.954869 2.427810 2.484418 2.073096 2.150269 1.593486 1.652523 1.607499 1.571860 1.692784 1.531636 1.618627 1.381212 1.570180 1.425348 1.506209 1.506360 1.495890 1.290588 1.323703 1.361939 1.297691 2.018749 1.364308 1.248109 1.988989 1.521779 1.432295 1.303467 1.598855 2.024825 1.252736 2.374033 1.621074 2.404736 1.747875 1.651303 2.008985 1.858948 1.413417 1.282860 1.401267 1.558805 1.525174 1.326408 1.243109 1.344818 1.189964 1.894034 1.668903 1.492028 1.263511 1.615500 1.064620 1.856592 1.820624 1.143106 1.207632 1.638311 1.307932 1.326859 1.871272 1.307646 1.454236 1.299842 1.574158 1.994801 1.747307 1.580985 1.964556 1.920951 1.567621 1.945508 1.708042 1.697554 2.267746 2.340368 2.176868 2.201667 1.527386 2.826805 2.346157 2.592251 2.291428 2.313953 1.989688 2.497107 2.241137 2.025142 2.120662 3.321187 2.210028 2.494602 2.648645 2.383680 2.577500 2.505693 2.589939 2.748011 2.680649 2.731189 2.877407 2.957182 3.114537 2.819165 2.974712 2.808676 2.913710 3.022110 2.854826 2.557083 2.766790 2.608229 2.886395 2.697585 2.866831 2.873484 2.771018 2.791329 2.878448 3.296072 3.470257 3.328728 5.039556 5.155381 57.413061 57.405288 57.403001 57.403192 57.405528 57.386475 57.395830 57.398613 57.381884 80.073942 80.073204 105.845838 105.844350 6.052863631662D+02 PT1508.600S 2017-08-28T15:29:41.000+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 O O N N C C C C C C C C C H H H H H H H H H H -0.215546 -0.219389 -0.444110 -0.605622 0.293929 0.178405 -0.342289 -0.356926 -0.252087 -0.246068 0.025979 0.208489 -0.817341 0.314949 0.254123 0.340867 0.237334 0.236254 0.245208 0.267402 0.231867 0.328907 0.335664 0.00000 -10.00459 -9.96811 -9.93578 -9.92823 -9.91900 -9.91564 -9.90583 -9.89651 -0.96514 -0.94689 -0.85877 -0.84466 -0.78246 -0.70454 -0.69660 -0.65707 -0.59992 -0.58100 -0.55155 -0.52813 -0.50527 -0.47476 -0.46207 -0.43016 -0.41941 -0.40604 -0.40197 -0.39030 -0.38445 -0.37125 -0.35478 -0.34673 -0.34008 -0.33598 -0.32102 -0.31626 -0.27378 -0.24720 -0.24059 -0.22968 -0.20157 -0.19908 -0.08748 -0.05449 -0.00453 0.00173 0.03741 0.08241 0.08992 0.10541 0.10991 0.11803 0.13134 0.13602 0.15080 0.16656 0.17241 0.18278 0.18655 0.19991 0.20842 0.21289 0.22298 0.24357 0.24785 0.25280 0.26230 0.26709 0.28628 0.29026 0.29604 0.30306 0.30879 0.33979 0.35149 0.35466 0.36008 0.36527 0.38246 0.39020 0.39231 0.39696 0.40304 0.40854 0.41818 0.42578 0.44315 0.45544 0.49460 0.50260 0.51280 0.51410 0.52701 0.53574 0.58607 0.59549 0.60293 0.61195 0.65434 0.67647 0.69176 0.70016 0.73684 0.76934 0.78556 0.79599 0.81855 0.84370 0.89076 0.91630 0.91867 0.94411 0.95489 0.97679 0.99212 1.01255 1.02438 1.05788 1.06864 1.08429 1.11803 1.15504 1.17043 1.20286 1.25169 1.26228 1.34034 1.37401 1.41216 1.47957 1.68122 1.69429 22.26534 22.41417 22.49758 22.56549 22.58305 22.61894 22.66117 22.68263 22.76851 31.43839 31.51901 41.54164 41.55232 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 -18.75394 -18.73624 -14.03824 -14.02635 -10.02763 -10.00459 -9.96811 -9.93578 -9.92823 -9.91900 -9.91564 -9.90583 -9.89651 -0.96514 -0.94689 -0.85877 -0.84466 -0.78246 -0.70454 -0.69660 -0.65707 -0.59992 -0.58100 -0.55155 -0.52813 -0.50527 -0.47476 -0.46207 -0.43016 -0.41941 -0.40604 -0.40197 -0.39030 -0.38445 -0.37125 -0.35478 -0.34673 -0.34008 -0.33598 -0.32102 -0.31626 -0.27378 -0.24720 -0.24059 -0.22968 -0.20157 -0.19908 -0.08748 -0.05449 -0.00453 0.00173 0.03741 0.08241 0.08992 0.10541 0.10991 0.11803 0.13134 0.13602 0.15080 0.16656 0.17241 0.18278 0.18655 0.19991 0.20842 0.21289 0.22298 0.24357 0.24785 0.25280 0.26230 0.26709 0.28628 0.29026 0.29604 0.30306 0.30879 0.33979 0.35149 0.35466 0.36008 0.36527 0.38246 0.39020 0.39231 0.39696 0.40304 0.40854 0.41818 0.42578 0.44315 0.45544 0.49460 0.50260 0.51280 0.51410 0.52701 0.53574 0.58607 0.59549 0.60293 0.61195 0.65434 0.67647 0.69176 0.70016 0.73684 0.76934 0.78556 0.79599 0.81855 0.84370 0.89076 0.91630 0.91867 0.94411 0.95489 0.97679 0.99212 1.01255 1.02438 1.05788 1.06864 1.08429 1.11803 1.15504 1.17043 1.20286 1.25169 1.26228 1.34034 1.37401 1.41216 1.47957 1.68122 1.69429 22.26534 22.41417 22.49758 22.56549 22.58305 22.61894 22.66117 22.68263 22.76851 31.43839 31.51901 41.54164 41.55232 0.58057 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10636 0.01697 0.00262 0.05912 0.00193 0.01737 0.00275 0.00707 0.02936 -0.00972 0.02426 -0.00785 0.00970 0.00406 -0.02403 0.00136 -0.02655 -0.00299 0.00804 -0.01618 -0.00685 -0.04021 0.01730 0.00153 -0.01739 0.00274 -0.00108 0.00025 0.00032 0.00093 -0.00074 0.00361 -0.00023 -0.00196 0.00162 -0.00008 0.00051 0.00019 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 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0.03284 0.16450 1.17419 0.81430 0.72556 0.72332 0.91491 0.89715 0.92736 0.21350 0.18669 0.21014 0.50306 0.17978 0.51960 0.28427 0.46141 0.15428 0.51506 0.25130 0.51544 0.25249 0.50431 0.25273 0.50579 0.23622 0.50509 0.25484 0.49307 0.18231 0.48643 0.17182 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 O O N N C C C C C C C C C H H H H H H H H H H -0.341894 -0.262761 -0.450934 -0.626991 0.323203 0.118997 -0.341007 -0.307591 -0.219786 -0.277252 0.201893 0.200530 -0.787114 0.317159 0.196126 0.384311 0.233645 0.232067 0.242962 0.257991 0.240075 0.324622 0.341748 0.00000 -1.87943333e+00 -6.62330314e-01 -4.44861361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7770 -1.6835 -1.1307 5.1897 -66.0433 -72.8394 -77.9272 -3.6419 4.5586 2.5166 6.2267 -0.5695 -5.6572 -3.6419 4.5586 2.5166 -92.1823 24.4398 31.1533 -45.2050 -49.4146 -7.1655 -9.6193 -5.6280 2.1898 -12.4026 -1896.2946 -1166.8440 -140.7893 -37.7252 -65.8004 80.8006 -14.9805 -117.0692 -48.9960 -487.9491 -355.4948 -239.5643 6.1691 -9.7146 20.7024 0 -608.1937048 8.991E-9 9.397E-5 4.6293727,-0.4233744,-4.2059983,-2.7076667,3.3891747,1.8710017 C01 [X(C9H10N2O2)] -1.8794333 -0.6623303 -0.4448614 @ 0.000342802 -0.000343772 0.000139486 -0.000015338 0.000030122 0.000049907 -0.000019838 -0.000118471 -0.000059763 0.000034686 0.000066148 0.000006402 0.000051335 0.000088413 0.000032908 -0.000166129 -0.000017019 0.000006302 -0.000079220 0.000056987 -0.000027425 -0.000036656 0.000179790 0.000041254 0.000030761 -0.000023618 0.000001310 -0.000011156 -0.000048314 -0.000020221 -0.000301864 0.000259505 -0.000217712 0.000065314 -0.000068268 -0.000033323 0.000021266 -0.000048664 -0.000030619 0.000018165 -0.000026699 0.000014783 0.000026293 -0.000060358 -0.000018836 0.000025114 0.000042443 0.000001017 0.000023846 0.000005502 -0.000003398 -0.000002027 0.000004654 0.000009639 0.000003851 0.000012255 0.000040984 -0.000003931 0.000021204 -0.000000076 -0.000039455 0.000001501 0.000010434 0.000003906 0.000022177 0.000044302 0.000028275 -0.000035519 0.000012645 168.10849999999994 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000118553 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9734.inp" -scrdir="/scratch/" chk=000118553-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000392 0.000104 0.128445 0.034204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.183830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.6759652097 150 352 150 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 23 23 23 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 0 168.10849999999994 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956478 0.000000 2.619340 2.360660 0.000000 2.294586 6.543814 4.254631 0.000000 2.943722 3.000128 1.409464 3.787008 0.000000 2.447657 4.424878 2.455285 2.474971 1.443907 0.000000 4.365600 2.893246 2.479646 4.942600 1.425750 2.476034 0.000000 3.717033 5.386240 3.744107 2.896971 2.463318 1.422472 2.820077 0.000000 5.160587 4.237356 3.756455 5.137812 2.456867 2.843692 1.405302 2.431684 0.000000 4.912810 5.330797 4.263001 4.296946 2.854086 2.471484 2.454308 1.405365 1.416150 0.000000 1.287363 5.197347 2.885670 1.380841 2.555503 1.497365 3.852558 2.539921 4.340711 3.839625 0.000000 3.826215 1.267410 1.398255 5.630796 2.531508 3.797852 3.042780 4.989495 4.445922 5.266349 4.264881 0.000000 4.082813 2.452459 2.441134 6.218155 3.815341 4.854920 4.541322 6.182255 5.935128 6.649060 4.903141 1.527528 0.000000 5.021941 2.141461 2.698308 5.900177 2.166580 3.455817 1.091365 3.911330 2.182621 3.450133 4.718523 2.715988 4.234216 0.000000 4.034141 6.436320 4.637239 2.574076 3.463551 2.189091 3.915491 1.096241 3.415057 2.149782 2.763112 5.950843 7.041161 5.006763 0.000000 1.715626 3.273505 1.045079 3.696807 2.048525 2.519150 3.360064 3.932749 4.504135 4.744658 2.358721 2.112333 2.549334 3.717716 4.643187 0.000000 6.236099 4.647055 4.638081 6.207603 3.443778 3.939304 2.162149 3.426752 1.095636 2.180810 5.436252 5.108340 6.631382 2.507499 4.318893 5.472485 0.000000 5.863343 6.339563 5.357138 4.936821 3.948440 3.459868 3.446394 2.173686 2.187241 1.094499 4.712814 6.343002 7.739361 4.358119 2.471768 5.817981 2.521530 0.000000 3.958100 3.150309 2.763722 6.186019 4.112199 5.002658 4.950332 6.344792 6.299143 6.908273 4.898240 2.179849 1.105641 4.744216 7.130395 2.631373 7.042440 7.988466 0.000000 5.179156 2.563079 3.363495 7.292748 4.655150 5.815845 5.148742 7.088807 6.552990 7.417292 5.970217 2.151014 1.099394 4.629548 8.000576 3.620138 7.120398 8.492659 1.795195 0.000000 3.805629 3.203084 2.711510 5.936069 4.078399 4.915986 4.980625 6.293026 6.331435 6.906228 4.725281 2.186582 1.105206 4.814147 7.069025 2.534304 7.104343 7.997272 1.784352 1.798101 0.000000 3.231069 7.022062 4.848414 1.016077 4.117478 2.700568 5.060829 2.601558 4.980901 3.931013 2.118476 6.235480 6.982348 6.092013 1.970475 4.453585 5.991029 4.383579 7.016635 8.031630 6.738405 0.000000 2.471123 7.178956 4.836865 1.019217 4.599373 3.390742 5.843609 3.912607 6.128979 5.314542 2.056032 6.159324 6.527017 6.751469 3.536438 4.106965 7.206537 5.940511 6.414957 7.615455 6.134601 1.755467 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,10,9,8,7,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:23O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s6;s2s3;s12;s7;s8;s3;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0550576 0.6634270 0.4095758 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= 4851 NPrTT= 25056 LenC2= 4542 LenP2D= 15739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.14D-04 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.894763509070 -607.750889679785 0.143873829285 -608.095202046697 -0.344312366912 -608.156127632785 -0.060925586089 -608.188585180649 -0.032457547864 -608.192684475032 -0.004099294383 -608.193612605133 -0.000928130101 -608.193661409871 -0.000048804738 -608.193674205182 -0.000012795312 -608.193706230827 -0.000032025644 -608.193706222582 0.000000008244 -608.193706383793 -0.000000161211 -608.193706428683 -0.000000044889 -608.193706443414 -0.000000014731 -608.193706444679 -0.000000001266 -608.193706444691 -0.000000000012 -608.193706444706 -0.000000000014 -608.193706444702 0.000000000003 -608.193706445 18 6.052864114462e+02 -2.929053589811e+03 9.608975067104e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943919. IVT= 89044 IEndB= 89044 NGot= 2818572288 MDV= 2754349770 LenX= 2754349770 LenY= 2754326829 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.23D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.21D+02 2.24D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 6.71D-01 9.06D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.61D-04 1.69D-03. 51 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.52D-08 2.93D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 4.40D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.11D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.426 -3.559 145.840 0.799 -0.749 53.321 332.300 0.910 298.390 1.888 -5.897 79.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.600S 2017-08-28T15:31:10.000+02:00 -18.75394 -18.73624 -14.03823 -14.02634 -10.02763 -10.00458 -9.96810 -9.93578 -9.92823 -9.91900 -9.91564 -9.90583 -9.89651 -0.96514 -0.94689 -0.85876 -0.84466 -0.78247 -0.70454 -0.69660 -0.65707 -0.59992 -0.58100 -0.55155 -0.52813 -0.50527 -0.47476 -0.46207 -0.43016 -0.41941 -0.40603 -0.40197 -0.39030 -0.38445 -0.37125 -0.35478 -0.34673 -0.34008 -0.33598 -0.32102 -0.31626 -0.27378 -0.24721 -0.24059 -0.22969 -0.20157 -0.19908 -0.08748 -0.05448 -0.00453 0.00173 0.03740 0.08242 0.08993 0.10541 0.10992 0.11803 0.13134 0.13602 0.15080 0.16657 0.17241 0.18278 0.18654 0.19992 0.20844 0.21289 0.22298 0.24359 0.24786 0.25282 0.26232 0.26712 0.28629 0.29030 0.29604 0.30306 0.30880 0.33978 0.35147 0.35467 0.36008 0.36527 0.38249 0.39019 0.39229 0.39697 0.40306 0.40855 0.41816 0.42578 0.44317 0.45544 0.49460 0.50261 0.51281 0.51413 0.52701 0.53575 0.58608 0.59548 0.60297 0.61195 0.65432 0.67645 0.69176 0.70015 0.73685 0.76934 0.78557 0.79600 0.81854 0.84370 0.89078 0.91630 0.91868 0.94411 0.95490 0.97679 0.99212 1.01255 1.02439 1.05788 1.06865 1.08429 1.11803 1.15504 1.17047 1.20292 1.25168 1.26228 1.34035 1.37401 1.41214 1.47955 1.68123 1.69428 22.26535 22.41418 22.49758 22.56550 22.58305 22.61894 22.66117 22.68264 22.76852 31.43839 31.51902 41.54164 41.55232 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 O O N N C C C C C C C C C H H H H H H H H H H -0.341837 -0.262769 -0.450856 -0.627010 0.323158 0.119144 -0.341018 -0.307564 -0.219836 -0.277295 0.201749 0.200558 -0.787130 0.317146 0.196115 0.384297 0.233662 0.232071 0.242962 0.257995 0.240084 0.324622 0.341750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.341837 -0.262769 -0.066559 0.039362 0.323158 0.119144 -0.023871 -0.111449 0.013826 -0.045224 0.201749 0.200558 -0.046089 0.00000 -1.92129814e+00 -6.75760231e-01 -1.44284702e-01 1.68425659e+02 -3.55908151e+00 1.45840257e+02 7.99027978e-01 -7.49246873e-01 5.33212646e+01 -66.6877 -8.4453 -4.2320 -0.0007 -0.0006 -0.0004 8.7690 35.9759 82.1499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.6858 35.9074 82.1472 97.1526 146.3437 150.6446 253.9695 270.3964 319.7950 324.5757 405.3791 412.8056 478.0956 487.1153 524.8578 538.9588 583.6020 590.0872 597.6411 649.8428 694.0688 744.9065 753.8397 784.5353 828.5987 882.3392 932.7888 950.8290 961.4589 993.7547 1008.7038 1034.6509 1039.9810 1046.1819 1098.4830 1148.1865 1181.4378 1233.8933 1258.4727 1312.1659 1344.7566 1376.1039 1400.4838 1434.5607 1443.8775 1460.1774 1463.9284 1510.6350 1564.5115 1588.8793 1616.5601 1625.5982 1651.5589 2992.0891 3077.5288 3124.2655 3136.3011 3139.9000 3141.0129 3165.5417 3188.5004 3538.5885 3691.4596 1.0467 4.8754 3.4315 5.4689 5.1912 4.5785 5.9104 4.5914 5.3230 4.2285 3.2559 4.1701 1.8795 2.0775 2.9454 4.6586 1.2688 3.0067 4.3308 5.3918 3.7075 4.4539 1.7688 2.7065 4.6879 1.4335 5.8451 1.3767 1.1155 1.6678 1.3157 1.6714 2.0100 2.9017 2.3437 1.8307 1.0873 3.2971 1.5644 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