Gaussian 09 GINC-KIMIK2034 CBGUSER 000250252 EM64L-G09RevD.01 10-Feb-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23783.inp" -scrdir="/scratch/" chk=000250252.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 000250252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 4 11 15 11 12 21 5 13 14 6 7 8 16 9 17 10 18 10 19 20 22 23 24 1.2224 1.4891 1.4276 1.0221 1.4168 1.4821 1.0179 1.51 1.1138 1.1203 1.4009 1.4031 1.3986 1.0879 1.3962 1.0948 1.398 1.0884 1.3996 1.089 1.0882 1.1013 1.1026 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 11 12 2 2 2 5 5 13 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 3 3 3 22 22 23 2 2 2 3 3 3 4 4 4 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 12 12 12 11 15 15 12 21 21 5 13 14 13 14 14 6 7 7 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 2 3 3 22 23 24 23 24 24 116.2571 112.9384 117.3389 116.9465 118.9745 114.0839 112.4761 107.0284 108.8975 111.7562 110.1079 106.3254 120.5745 119.5224 119.9031 119.9079 120.3398 119.7518 119.9757 119.5445 120.4795 120.164 119.8451 119.9909 120.1182 119.8626 120.0192 119.9308 120.0631 120.006 122.6396 122.6573 114.7026 112.8929 108.82 110.2169 109.324 107.5803 107.8831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 15 15 15 4 4 15 15 12 12 21 21 11 11 11 21 21 21 2 2 13 13 14 14 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 13 14 5 13 14 1 3 1 3 1 2 1 2 22 23 24 22 23 24 6 7 6 7 6 7 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -85.5709 151.3203 36.7647 54.3211 -68.7878 176.6566 -13.2988 166.929 -151.3945 28.8333 -14.357 165.4152 -157.9437 21.8285 -90.4702 147.9686 29.8545 54.8615 -66.6996 175.1862 -103.7362 76.2163 16.6839 -163.3636 134.6145 -45.433 -179.8969 -0.1507 0.1508 179.8969 179.9934 -0.1786 -0.0537 179.7743 -0.1409 179.8129 -179.8885 0.0653 -0.0537 -179.9721 -179.8801 0.2016 0.0335 179.9684 -179.9202 0.0147 0.064 -179.871 179.9822 0.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4355 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00136 0.00216 0.00641 0.00881 0.01090 0.01459 0.01495 0.02074 0.02093 0.02097 0.02103 0.02112 0.02113 0.02118 0.02124 0.05354 0.05595 0.06444 0.07052 0.07502 0.10129 0.13375 0.15287 0.15583 0.15906 0.15985 0.16000 0.16003 0.16009 0.16023 0.16125 0.16349 0.21485 0.21975 0.22009 0.22234 0.23107 0.23321 0.23689 0.25510 0.26298 0.31684 0.32010 0.32464 0.32939 0.33452 0.33568 0.34057 0.34482 0.34607 0.34953 0.35009 0.35045 0.35296 0.40339 0.41683 0.41880 0.43375 0.44063 0.44495 0.44777 0.45783 0.46044 0.49203 0.81004 RFO step: Lambda=-5.52494280D-09. 1 2 0.00124802 0.00000067 0.00000115 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.40399 2.77700 2.64355 1.92894 2.63908 2.76827 1.92766 2.88523 2.09383 2.09087 2.67627 2.68199 2.67375 2.07430 2.66724 2.07209 2.67027 2.07114 2.67617 2.07125 2.07089 2.09158 2.09102 2.08226 2.11812 2.05843 2.10269 2.11672 2.09394 2.07189 1.97720 1.92403 1.83465 1.91570 1.93229 1.87613 2.10705 2.10090 2.07513 2.10666 2.08572 2.09081 2.10393 2.07952 2.09971 2.09498 2.09307 2.09514 2.09797 2.09241 2.09279 2.08770 2.09781 2.09768 2.13874 2.14372 2.00072 1.94955 1.94741 1.87060 1.90113 1.89541 1.89829 -2.05164 2.07721 0.06028 0.99511 -1.15923 3.10703 -0.00730 3.13208 -3.05167 0.08771 -0.00051 -3.13988 -3.10331 0.04050 -2.04455 2.10592 0.02954 1.05873 -1.07398 3.13282 -2.23139 0.92571 -0.07249 3.08461 1.99593 -1.13015 -3.12439 0.01543 0.00192 -3.14145 3.12536 -0.00930 -0.00100 -3.13566 -0.00205 3.14152 3.14133 0.00171 0.00021 -3.13530 3.13478 -0.00073 0.00122 -3.14127 3.14084 -0.00165 -0.00031 -3.14100 3.13520 -0.00549 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00016 -0.00016 -0.00015 0.00015 0.00015 0.00016 -0.00011 -0.00013 -0.00043 -0.00045 -0.00007 -0.00006 -0.00019 -0.00018 -0.00031 -0.00030 -0.00028 -0.00019 -0.00019 -0.00017 -0.00064 -0.00060 -0.00063 -0.00059 -0.00063 -0.00059 0.00004 0.00006 0.00000 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00006 -0.00005 -0.00002 -0.00004 -0.00009 0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00035 -0.00033 -0.00033 -0.00013 -0.00010 -0.00010 0.00035 0.00034 0.00012 0.00011 -0.00003 -0.00002 0.00033 0.00034 0.00016 0.00017 0.00016 -0.00019 -0.00018 -0.00019 -0.00101 -0.00099 -0.00100 -0.00097 -0.00109 -0.00106 0.00008 0.00006 0.00005 0.00003 -0.00004 -0.00009 -0.00002 -0.00007 -0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00006 0.00003 0.00003 -0.00007 -0.00001 -0.00003 -0.00013 0.00012 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00051 -0.00049 -0.00048 0.00002 0.00005 0.00006 0.00023 0.00022 -0.00032 -0.00033 -0.00010 -0.00008 0.00014 0.00016 -0.00014 -0.00013 -0.00012 -0.00038 -0.00037 -0.00036 -0.00166 -0.00159 -0.00163 -0.00156 -0.00172 -0.00165 0.00012 0.00012 0.00005 0.00005 -0.00009 -0.00013 -0.00002 -0.00006 -0.00005 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00001 2.40402 2.77703 2.64354 1.92895 2.63906 2.76831 1.92767 2.88523 2.09384 2.09089 2.67632 2.68194 2.67371 2.07430 2.66728 2.07208 2.67031 2.07114 2.67613 2.07125 2.07089 2.09158 2.09102 2.08226 2.11814 2.05845 2.10270 2.11675 2.09395 2.07185 1.97726 1.92405 1.83468 1.91563 1.93228 1.87610 2.10691 2.10103 2.07514 2.10665 2.08571 2.09082 2.10392 2.07954 2.09970 2.09498 2.09309 2.09511 2.09798 2.09237 2.09282 2.08769 2.09779 2.09770 2.13872 2.14374 2.00072 1.94957 1.94741 1.87063 1.90111 1.89540 1.89827 -2.05216 2.07672 0.05980 0.99513 -1.15918 3.10708 -0.00707 3.13230 -3.05199 0.08738 -0.00061 -3.13997 -3.10317 0.04066 -2.04470 2.10579 0.02941 1.05835 -1.07435 3.13246 -2.23305 0.92413 -0.07412 3.08305 1.99421 -1.13180 -3.12427 0.01555 0.00197 -3.14140 3.12527 -0.00943 -0.00102 -3.13572 -0.00209 3.14153 3.14129 0.00172 0.00019 -3.13532 3.13481 -0.00071 0.00123 -3.14123 3.14079 -0.00167 -0.00029 -3.14102 3.13523 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.005071 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961095e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 4 11 15 11 12 21 5 13 14 6 7 8 16 9 17 10 18 10 19 20 22 23 24 1.2721 1.4695 1.3989 1.0208 1.3965 1.4649 1.0201 1.5268 1.108 1.1064 1.4162 1.4192 1.4149 1.0977 1.4114 1.0965 1.413 1.096 1.4162 1.0961 1.0959 1.1068 1.1065 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 11 11 12 2 2 2 5 5 13 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 3 3 3 22 22 23 2 2 2 3 3 3 4 4 4 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 12 12 12 11 15 15 12 21 21 5 13 14 13 14 14 6 7 7 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 2 3 3 22 23 24 23 24 24 121.3596 117.9393 120.4755 121.2792 119.974 118.7104 113.2851 110.2385 105.1177 109.7616 110.712 107.4944 120.7249 120.3729 118.8963 120.7026 119.5029 119.7944 120.5466 119.1475 120.3047 120.0333 119.924 120.0426 120.2048 119.8861 119.9082 119.6162 120.1955 120.1883 122.541 122.826 114.6328 111.7009 111.5786 107.1772 108.9268 108.5988 108.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 15 15 15 4 4 15 15 12 12 21 21 11 11 11 21 21 21 2 2 13 13 14 14 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 13 14 5 13 14 1 3 1 3 1 2 1 2 22 23 24 22 23 24 6 7 6 7 6 7 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -117.5505 119.0152 3.4535 57.0155 -66.4188 178.0195 -0.4185 179.455 -174.8478 5.0256 -0.029 -179.902 -177.8064 2.3205 -117.1442 120.6605 1.6924 60.6606 -61.5347 179.4972 -127.8494 53.0395 -4.1535 176.7354 114.3581 -64.753 -179.0141 0.8841 0.1099 -179.9919 179.0698 -0.5327 -0.0574 -179.6599 -0.1172 179.9958 179.9849 0.0979 0.0121 -179.6395 179.6099 -0.0417 0.07 -179.9817 179.9568 -0.0948 -0.018 -179.9663 179.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326956 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-0.14835 0.02034 -0.00277 0.00520 -0.00569 -0.00358 0.02257 -0.04778 0.00950 0.00000 -0.00013 -0.00010 -0.00015 -0.00005 -0.00040 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00590 0.01385 0.02449 0.00610 0.01813 0.00183 0.08365 -0.07642 0.00462 0.06128 0.03284 -0.02935 -0.00709 -0.04193 0.01616 0.03013 -0.01217 -0.05152 0.06372 -0.02384 0.13428 -0.06270 0.20990 -0.05881 -0.01785 0.00157 -0.00134 -0.00675 -0.00067 -0.00617 0.02698 0.01598 0.00156 -0.00075 0.01383 0.00396 -0.01552 0.00442 -0.00762 -0.01335 -0.01188 0.09386 -0.00011 -0.00662 -0.05314 0.05635 -0.01002 0.09817 0.09531 -0.03127 -0.00026 -0.02951 0.00186 0.02358 -0.04356 0.00353 -0.01763 0.01159 0.01753 -0.00942 -0.02696 -0.00800 -0.01917 0.01779 -0.05656 -0.02493 -0.02921 0.00885 -0.02232 -0.01473 -0.00228 0.01667 -0.00920 0.03197 0.00311 -0.00448 -0.05990 -0.01948 -0.02079 -0.00966 0.03130 -0.05481 -0.02851 -0.04544 0.04227 -0.03971 0.00759 -0.03824 0.03076 -0.05890 -0.00604 -0.13915 -0.07059 -0.03412 -0.18333 -0.18733 0.15527 0.13571 0.01972 -0.04818 0.06462 -0.12696 -0.12173 -0.06560 0.30740 0.28033 -0.20180 0.56713 -1.00636 0.43265 -0.10199 0.27418 0.07769 -0.04195 0.45433 -0.15119 0.14029 0.05944 -0.03908 0.01200 0.00633 0.00841 -0.00410 0.02022 -0.00225 0.00045 -0.00084 -0.00040 0.00087 0.00962 0.00039 0.00127 -0.00031 -0.00067 0.00022 -0.00035 0.00007 0.00385 0.00014 0.00006 -0.00001 0.00005 -0.00005 0.00027 0.00712 -0.00767 -0.00105 -0.00026 0.00279 0.00058 0.01305 -0.01042 0.00077 0.00394 0.00343 0.00121 -0.00485 -0.02911 0.00845 0.01781 -0.00520 -0.04089 0.03771 -0.01582 0.08476 -0.03257 0.13261 -0.03476 -0.00891 0.00186 0.00274 0.03432 0.00676 -0.04212 -0.00674 0.02843 -0.00334 -0.00210 0.09354 -0.26215 -0.49518 -0.26594 -0.46907 -0.33782 0.04678 0.89565 0.01537 -0.06663 -0.44603 0.51321 -0.18884 1.13719 1.05190 -0.30853 -0.02687 -0.65934 0.02969 0.34132 -0.46012 -0.08787 0.04641 0.04606 0.13652 0.01362 0.08308 -0.20919 0.26642 0.04421 -0.36915 -0.29913 -0.31606 0.32977 0.00808 -0.21464 0.03540 0.08730 -0.14938 0.18770 0.10888 -0.08795 -0.23709 0.04074 0.01565 -0.10523 -0.08478 -0.40699 0.05919 -0.13952 0.24110 -0.04819 -0.13197 -0.22289 0.26793 -0.20026 -0.06698 -0.36258 0.36094 -0.38461 0.33565 0.54271 0.47933 -1.16706 -0.60153 -0.04339 0.28920 0.30503 0.12458 0.23340 -0.23566 -0.28310 0.43717 -0.98808 1.52734 -1.37111 0.03862 -0.57045 -0.12322 0.00149 -0.36248 -0.06046 0.17246 0.10601 0.04824 0.14356 -0.01535 0.00243 0.03425 -0.16835 0.02234 0.00577 -0.00528 0.00424 -0.00290 0.02752 -0.03723 0.02097 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13241 0.85929 0.96594 0.84173 1.21942 1.11021 1.09398 0.43016 0.31770 0.30761 1.15928 0.83105 0.83146 0.72840 1.01238 1.06822 0.99424 0.25001 0.29624 0.19084 1.15922 0.83116 0.82586 0.72577 1.00846 1.01739 1.06307 0.24045 0.21344 0.31515 1.17429 0.81420 0.72516 0.73024 0.81854 0.94680 0.88001 0.07279 0.25668 0.16298 1.17438 0.81399 0.75918 0.35224 0.88471 0.92209 0.79299 -0.08780 -0.22558 0.14248 1.17437 0.81404 0.75260 0.53405 0.89457 0.93911 0.79585 0.08278 0.22376 0.22313 1.17437 0.81400 0.75399 0.55253 0.91518 0.92476 0.78764 0.15367 0.08053 0.21454 1.17439 0.81413 0.75619 0.50438 0.90416 0.92672 0.79077 0.13989 -0.00235 0.21734 1.17439 0.81411 0.75605 0.51152 0.89149 0.94593 0.78383 0.00411 0.15956 0.19569 1.17439 0.81415 0.75594 0.51755 0.90481 0.92350 0.79233 0.13268 0.00827 0.21967 1.17449 0.81444 0.79604 0.13729 0.83572 0.83200 0.83154 0.07611 0.11449 0.08646 1.17426 0.81445 0.73174 0.69641 0.84466 0.87987 0.95840 0.13309 0.17577 0.21419 0.51229 0.26338 0.50028 0.24060 0.49976 0.22044 0.52062 0.24200 0.51139 0.20452 0.52004 0.25195 0.51944 0.24954 0.51972 0.24869 0.50113 0.21329 0.51410 0.26338 0.51341 0.26067 0.50181 0.22418 -0.5450 -1.9680 -2.6558 3.3501 -60.7549 -65.3884 -73.4656 2.2263 5.0780 0.5928 5.7814 1.1479 -6.9293 2.2263 5.0780 0.5928 -17.1773 11.6475 8.1852 13.6572 2.4018 -36.1850 0.3070 -3.7997 -3.4786 -3.1714 -2438.8844 -491.5743 -284.8195 34.8100 9.6371 32.9309 36.9330 18.6582 33.2794 -509.5755 -504.6958 -133.1267 12.2567 7.2188 24.5677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343030 0.000000 2.344101 2.352833 0.000000 2.853797 1.469525 3.729754 0.000000 3.937475 2.502898 4.677230 1.526799 0.000000 5.261540 3.651985 5.930736 2.558574 1.416223 0.000000 4.055029 3.052252 4.727997 2.556693 1.419250 2.441824 0.000000 6.378995 4.836596 6.988506 3.861921 2.460446 1.414887 2.824579 0.000000 5.421621 4.396514 5.996118 3.856759 2.458178 2.821062 1.411443 2.445421 0.000000 6.449234 5.140633 7.019476 4.371926 2.845226 2.449472 2.451309 1.413045 1.416170 0.000000 1.272139 1.398907 1.396541 2.501215 3.576254 4.870521 3.774557 6.001214 5.146310 6.118696 0.000000 2.852620 3.725203 1.464903 4.990325 5.953630 7.270453 5.849554 8.300959 7.084036 8.222973 2.494125 0.000000 3.601390 2.124548 4.352955 1.108009 2.168585 2.632069 3.463449 4.044753 4.626254 4.861747 3.220724 5.639402 0.000000 2.308519 2.057138 3.873882 1.106441 2.179507 3.251312 2.904554 4.472865 4.223515 4.866115 2.490232 4.904985 1.785768 0.000000 3.250832 1.020753 2.530590 2.146408 2.812889 3.754701 3.337033 4.842829 4.522116 5.163623 2.108860 3.994277 2.564724 2.980053 0.000000 5.598356 3.914402 6.260713 2.760116 2.177545 1.097672 3.437162 2.179497 3.918733 3.442428 5.193205 7.631029 2.368013 3.472406 3.992836 0.000000 3.360668 2.852550 4.045554 2.748944 2.175437 3.433143 1.096504 3.921059 2.180913 3.446554 3.174485 5.004210 3.816446 2.864195 3.263949 4.339666 0.000000 7.373664 5.755355 7.961294 4.736825 3.450540 2.179510 3.920570 1.095999 3.440369 2.179128 6.980655 9.307576 4.724155 5.363662 5.700982 2.507049 5.017043 0.000000 5.857844 5.093151 6.366744 4.731509 3.449143 3.917107 2.176054 3.439010 1.096058 2.180545 5.641753 7.308418 5.595054 4.992446 5.216579 5.014778 2.510881 4.346984 0.000000 7.480309 6.205666 8.008841 5.467780 3.941094 3.443769 3.444432 2.180660 2.183397 1.095868 7.158802 9.182728 5.937175 5.940247 6.181052 4.348708 4.352700 2.512921 2.513734 0.000000 3.248009 2.519660 1.020073 3.988517 4.818112 5.947404 4.924349 6.961730 6.105651 7.032830 2.101030 2.149923 4.501000 4.385266 2.270305 6.241388 4.376626 7.882051 6.504733 7.993003 0.000000 3.590978 4.359368 2.137765 5.646219 6.744220 7.998202 6.789160 9.103509 8.056576 9.132324 3.218421 1.106818 6.134978 5.587137 4.548592 8.242706 6.008394 10.069806 8.339139 10.115210 2.558466 0.000000 3.625562 4.369633 2.136029 5.661254 6.416431 7.750534 6.092578 8.649787 7.196052 8.409452 3.237292 1.106519 6.408784 5.630093 4.515686 8.223618 5.175989 9.680874 7.268931 9.295842 2.561276 1.801091 0.000000 2.344127 3.905084 2.076899 4.942392 5.943627 7.305721 5.810221 8.348983 7.071829 8.250796 2.519574 1.101886 5.639003 4.614552 4.421355 7.682057 4.907236 9.376607 7.277381 9.219622 2.998713 1.793642 1.795257 0.000000 2.5311012 0.3940494 0.3700338 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4296 LenP2D= 14775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.948141373478 -533.912213579449 0.035927794029 -534.113851908225 -0.201638328776 -534.112612189688 0.001239718537 -534.172002673015 -0.059390483328 -534.195220571486 -0.023217898471 -534.195696202227 -0.000475630740 -534.195735815439 -0.000039613212 -534.195742750824 -0.000006935385 -534.195872824040 -0.000130073216 -534.195872581654 0.000000242386 -534.195873058123 -0.000000476469 -534.195873098427 -0.000000040304 -534.195873111638 -0.000000013211 -534.195873111759 -0.000000000121 -534.195873111813 -0.000000000053 -534.195873111817 -0.000000000005 -534.195873112 17 5.318890187229e+02 -2.575191617742e+03 8.440728177808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14402951e-01 -7.74254526e-01 -1.04486976e+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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001781726 0.041930049 0.046277603 -0.002294524 0.013847921 0.003893974 -0.005065011 0.004624709 0.015238129 -0.006558989 -0.010133849 0.013344653 -0.007276350 -0.007351027 0.006707296 0.001699339 -0.004339987 -0.000644605 -0.007211761 0.008934410 0.003426824 0.008473395 -0.005640965 -0.004627415 -0.000350853 0.009762799 -0.000869699 0.008478642 0.004998593 -0.004208527 -0.002257164 -0.047051983 -0.048805802 0.005712917 0.007412235 -0.005950511 0.001130586 0.004582459 -0.002264044 -0.001823824 -0.003531646 -0.011592699 -0.003443476 -0.001965845 -0.003354174 -0.000638352 -0.006308184 0.001110971 -0.000353433 -0.000560986 0.000841555 0.004322440 -0.002445861 -0.001920277 0.000221764 0.004752089 -0.000023944 0.004372053 0.002408702 -0.002015915 0.004148524 -0.004985508 -0.002827321 -0.003004548 -0.002917901 0.001759939 -0.002087286 0.000453267 -0.000842548 0.002024185 -0.006473490 -0.002653462 0.048805802 0.012105870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.205650884844 -534.205987190815 -0.000336305971 -534.205986796534 0.000000394281 -534.205987802065 -0.000001005531 -534.205985748976 0.000002053089 -534.205985331741 0.000000417235 -534.205985972087 -0.000000640346 -534.205985977085 -0.000000004998 -534.205985989428 -0.000000012343 -534.205985989727 -0.000000000298 -534.205985989775 -0.000000000049 -534.205985989762 0.000000000014 -534.205985990 12 5.315190411408e+02 -2.542415058957e+03 8.278612150620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O 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 -18.716718 -14.018638 -14.016601 -10.016558 -9.931483 -9.921221 -9.913661 -9.906605 -9.905720 -9.905408 -9.905372 -9.902160 -0.945994 -0.844258 -0.824798 -0.773753 -0.695501 -0.672933 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1.270793 1.322798 1.382287 1.453099 1.483484 1.694103 22.299496 22.381054 22.531512 22.550412 22.558527 22.619298 22.659776 22.682790 22.776358 31.464004 31.496905 41.562707 29.118238 22.047084 22.046448 15.960890 15.957722 15.958454 15.955652 15.956067 15.955810 15.956356 15.955252 15.954802 2.321842 2.225002 1.900475 1.519399 1.589670 1.605602 1.584749 1.607275 1.433951 1.695144 1.461827 1.422862 1.073424 1.337806 1.304050 1.450938 1.139028 1.417432 1.209157 1.235151 1.484430 1.308914 1.314779 1.883663 1.101939 1.437812 1.368228 1.321848 1.152432 2.044642 2.228878 1.754397 1.403319 1.408503 2.287982 1.295627 1.620216 1.412087 1.213642 1.386735 1.251806 1.359021 1.120002 1.271793 1.059383 1.251079 1.173650 1.332911 1.187865 1.190255 1.175150 1.453199 1.109869 1.181871 1.269209 1.509445 1.326150 1.601362 1.736070 1.292341 1.398490 1.487014 1.905156 2.000194 1.828013 1.964268 1.759215 1.658234 1.487658 2.568073 1.644061 1.917791 1.833995 1.788378 1.952915 1.846139 2.074841 1.981697 2.053250 1.893934 2.347415 2.896831 2.241285 2.428372 2.106976 2.202864 2.526784 2.948138 2.034932 1.926048 2.613599 2.623988 2.402088 2.626598 3.097420 2.846400 2.594917 2.927666 2.918097 2.988923 2.844506 2.959146 2.911501 2.924696 2.964348 2.613248 2.667305 2.618824 2.629668 2.772072 2.599906 2.652016 2.577071 2.753356 2.887165 2.886041 3.511987 3.342751 3.074248 5.087683 57.408956 57.395832 57.410436 57.395195 57.403539 57.401253 57.385818 57.395958 57.381356 80.072785 80.075399 105.846605 5.315190411408D+02 PT1647.800S 2018-02-10T18:16:27.000+01:00 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.278460 -0.362122 -0.399969 -0.581692 0.471316 -0.434264 -0.371206 -0.225617 -0.236677 -0.243285 0.301428 -0.622827 0.224328 0.259116 0.279794 0.237389 0.284093 0.228017 0.231026 0.231596 0.285582 0.222514 0.225914 0.274003 0.00000 -9.92122 -9.91366 -9.90660 -9.90572 -9.90541 -9.90537 -9.90216 -0.94599 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22.38105 22.53151 22.55041 22.55853 22.61930 22.65978 22.68279 22.77636 31.46400 31.49690 41.56271 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71672 -14.01864 -14.01660 -10.01656 -9.93148 -9.92122 -9.91366 -9.90660 -9.90572 -9.90541 -9.90537 -9.90216 -0.94599 -0.84426 -0.82480 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13250 0.85924 0.96958 0.85471 1.24864 1.10571 1.03257 0.45269 0.40059 0.26208 1.15911 0.83127 0.81837 0.69720 0.99215 1.15179 0.97748 0.19610 0.40583 0.17316 1.15909 0.83132 0.81628 0.69548 0.99611 1.14462 0.98250 0.19621 0.40366 0.18793 1.17426 0.81421 0.72654 0.70435 0.82161 0.94471 0.88991 0.05549 0.23171 0.15172 1.17443 0.81402 0.75835 0.38544 0.89780 0.90633 0.77216 -0.14080 -0.23610 0.18491 1.17440 0.81407 0.75164 0.55361 0.90835 0.92519 0.77694 0.07666 0.21602 0.24785 1.17439 0.81404 0.75226 0.55797 0.92943 0.91076 0.77119 0.14951 0.09149 0.21618 1.17442 0.81416 0.75609 0.51741 0.92128 0.91263 0.76846 0.11551 0.01690 0.22024 1.17442 0.81415 0.75590 0.52056 0.90503 0.92977 0.76796 -0.03018 0.15533 0.23256 1.17442 0.81418 0.75559 0.52961 0.92219 0.90645 0.77294 0.11438 0.01646 0.23643 1.17451 0.81451 0.79352 0.10934 0.83897 0.79702 0.85312 0.09290 0.13805 0.05939 1.17424 0.81445 0.73137 0.69429 0.81477 0.89869 0.97457 0.10652 0.17183 0.22327 0.51494 0.26563 0.50123 0.22894 0.49824 0.22050 0.51614 0.25354 0.51413 0.23459 0.51621 0.25860 0.51611 0.25819 0.51595 0.25590 0.49908 0.21406 0.51211 0.26756 0.51221 0.26823 0.50251 0.21776 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.318315 -0.402465 -0.413208 -0.514515 0.483467 -0.444735 -0.367237 -0.217117 -0.225507 -0.242661 0.328671 -0.604006 0.219432 0.269827 0.281262 0.230324 0.251283 0.225183 0.225700 0.228147 0.286865 0.220325 0.219554 0.279726 0.00000 2.69769479e-02 -5.28438888e-01 -1.56798610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0686 -1.3432 -3.9854 4.2062 -62.4590 -65.9729 -74.4616 0.3796 9.9070 -1.3618 5.1722 1.6582 -6.8304 0.3796 9.9070 -1.3618 2.9489 12.7924 -4.7169 14.2809 7.0751 -39.9013 -1.7704 -1.5306 -0.9234 -5.6935 -2942.1365 -415.0455 -255.5630 7.2531 79.7793 38.6475 29.4443 78.7526 47.3565 -594.5872 -624.4049 -115.8277 0.5217 11.4472 27.7857 0 -534.205986 6.447E-9 9.116E-6 3.8453939,1.2328643,-5.0782582,0.2822287,7.3656123,-1.0124743 C01 [X(C9H12N2O1)] 0.0269769 -0.5284389 -1.5679861 @ 0.000006841 -0.000000547 0.000005844 -0.000017478 0.000004836 -0.000000037 0.000027520 0.000000350 0.000006624 0.000007491 -0.000010167 -0.000002194 -0.000006870 0.000033863 0.000000308 0.000015875 -0.000012239 -0.000000852 -0.000012989 -0.000018564 0.000001412 -0.000012012 -0.000020147 0.000005188 0.000024395 -0.000006217 -0.000006785 -0.000012346 0.000018640 -0.000004479 -0.000006303 0.000003847 -0.000007441 -0.000006424 0.000002018 0.000001151 0.000002136 -0.000001704 -0.000006905 0.000007077 -0.000000841 0.000006159 0.000001010 0.000001777 -0.000001138 -0.000002049 -0.000000142 -0.000004023 0.000001940 0.000000003 -0.000000744 0.000000540 -0.000000118 -0.000006502 -0.000002101 -0.000000729 -0.000000961 0.000000221 -0.000005045 -0.000003651 -0.000010048 -0.000001217 0.000001371 -0.000003478 0.000006484 0.000008199 0.000000050 0.000003553 0.000003328 -0.000002997 0.000002309 0.000006130 152.10909999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000250252 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24580.inp" -scrdir="/scratch/" chk=000250252-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 000250252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000071 0.000023 0.082008 0.035347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.090789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.8287972274 144 336 144 44 44 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 24 24 24 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343030 0.000000 2.344101 2.352832 0.000000 2.853796 1.469525 3.729754 0.000000 3.937475 2.502898 4.677230 1.526800 0.000000 5.261540 3.651985 5.930736 2.558574 1.416223 0.000000 4.055029 3.052252 4.727997 2.556693 1.419250 2.441824 0.000000 6.378995 4.836597 6.988507 3.861921 2.460447 1.414886 2.824580 0.000000 5.421622 4.396514 5.996119 3.856760 2.458179 2.821062 1.411444 2.445421 0.000000 6.449234 5.140634 7.019476 4.371927 2.845227 2.449472 2.451310 1.413046 1.416170 0.000000 1.272140 1.398907 1.396540 2.501216 3.576254 4.870522 3.774558 6.001215 5.146311 6.118697 0.000000 2.852620 3.725202 1.464903 4.990325 5.953630 7.270454 5.849554 8.300959 7.084037 8.222973 2.494125 0.000000 3.601390 2.124548 4.352955 1.108009 2.168584 2.632069 3.463449 4.044753 4.626254 4.861747 3.220724 5.639402 0.000000 2.308519 2.057139 3.873883 1.106441 2.179507 3.251312 2.904554 4.472865 4.223516 4.866116 2.490233 4.904985 1.785768 0.000000 3.250832 1.020753 2.530590 2.146408 2.812889 3.754701 3.337032 4.842829 4.522116 5.163623 2.108860 3.994277 2.564724 2.980053 0.000000 5.598356 3.914402 6.260713 2.760117 2.177545 1.097672 3.437162 2.179496 3.918732 3.442428 5.193205 7.631029 2.368013 3.472406 3.992836 0.000000 3.360668 2.852550 4.045554 2.748943 2.175437 3.433143 1.096503 3.921059 2.180913 3.446554 3.174485 5.004210 3.816445 2.864194 3.263948 4.339665 0.000000 7.373663 5.755355 7.961294 4.736825 3.450540 2.179509 3.920569 1.095997 3.440368 2.179128 6.980655 9.307575 4.724154 5.363661 5.700981 2.507048 5.017042 0.000000 5.857844 5.093151 6.366744 4.731509 3.449143 3.917107 2.176054 3.439011 1.096058 2.180545 5.641754 7.308418 5.595054 4.992446 5.216578 5.014777 2.510881 4.346983 0.000000 7.480309 6.205666 8.008841 5.467780 3.941094 3.443768 3.444433 2.180660 2.183397 1.095868 7.158802 9.182728 5.937175 5.940247 6.181052 4.348707 4.352700 2.512920 2.513734 0.000000 3.248009 2.519660 1.020072 3.988516 4.818112 5.947404 4.924349 6.961730 6.105651 7.032830 2.101029 2.149923 4.501000 4.385266 2.270305 6.241388 4.376626 7.882051 6.504733 7.993003 0.000000 3.590978 4.359368 2.137765 5.646218 6.744220 7.998203 6.789159 9.103510 8.056577 9.132325 3.218421 1.106818 6.134978 5.587137 4.548592 8.242707 6.008395 10.069805 8.339139 10.115211 2.558466 0.000000 3.625561 4.369632 2.136028 5.661254 6.416430 7.750534 6.092577 8.649787 7.196052 8.409452 3.237291 1.106519 6.408784 5.630093 4.515685 8.223618 5.175989 9.680873 7.268930 9.295842 2.561276 1.801091 0.000000 2.344127 3.905083 2.076898 4.942391 5.943627 7.305721 5.810220 8.348984 7.071829 8.250796 2.519574 1.101886 5.639003 4.614552 4.421355 7.682058 4.907235 9.376606 7.277380 9.219621 2.998713 1.793642 1.795256 0.000000 C9H12N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24O1NNCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s8s9;s1s2s3;s3;s4;s4;s2;s6;s7;s8;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5311010 0.3940494 0.3700338 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= 4656 NPrTT= 23724 LenC2= 4296 LenP2D= 14775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.957873579761 -533.859170628237 0.098702951524 -534.117168969368 -0.257998341131 -534.157900655096 -0.040731685729 -534.193443220014 -0.035542564918 -534.205417475610 -0.011974255595 -534.205970104204 -0.000552628595 -534.205994863037 -0.000024758833 -534.206000442243 -0.000005579207 -534.206006004009 -0.000005561765 -534.206005592163 0.000000411846 -534.206006190011 -0.000000597847 -534.206006182614 0.000000007397 -534.206006199214 -0.000000016600 -534.206006199505 -0.000000000291 -534.206006199535 -0.000000000029 -534.206006199544 -0.000000000010 -534.206006200 17 5.315189029219e+02 -2.542414627646e+03 8.278609212975e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033422. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.33D+02 7.51D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 5.25D+01 2.40D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 1.93D-01 7.32D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 6.21D-05 9.68D-04. 46 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.04D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 8.64D-13 7.70D-08. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.83D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.844 -5.351 105.066 -5.935 2.882 74.019 244.895 -10.726 201.148 -21.980 10.543 140.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.700S 2018-02-10T18:19:51.000+01:00 -18.71673 -14.01864 -14.01661 -10.01657 -9.93148 -9.92122 -9.91367 -9.90661 -9.90572 -9.90541 -9.90537 -9.90216 -0.94600 -0.84426 -0.82480 -0.77376 -0.69550 -0.67293 -0.64536 -0.60388 -0.54538 -0.53858 -0.52834 -0.51175 -0.46416 -0.44006 -0.41390 -0.40339 -0.39691 -0.39042 -0.37384 -0.37147 -0.36081 -0.34574 -0.33619 -0.33031 -0.31660 -0.30269 -0.29686 -0.22668 -0.22582 -0.20621 -0.20424 -0.19861 -0.03950 -0.03656 0.01961 0.03890 0.09009 0.09179 0.09764 0.10671 0.11586 0.12481 0.13158 0.13839 0.15006 0.15299 0.15860 0.15889 0.18103 0.18321 0.18753 0.21570 0.21824 0.23648 0.24231 0.25815 0.26550 0.26878 0.28074 0.28419 0.30120 0.31857 0.33608 0.33677 0.34128 0.35590 0.36211 0.36824 0.37918 0.39035 0.39161 0.39764 0.41124 0.41859 0.42925 0.43857 0.44547 0.46932 0.48032 0.49932 0.51337 0.52124 0.53927 0.56331 0.60213 0.60989 0.62117 0.63412 0.64106 0.66209 0.70219 0.73323 0.78385 0.80229 0.81967 0.82962 0.83708 0.88247 0.90817 0.91089 0.93846 0.95285 0.96677 1.01294 1.02306 1.05454 1.05920 1.06984 1.09073 1.11585 1.13024 1.16457 1.17306 1.24800 1.27078 1.32280 1.38222 1.45310 1.48347 1.69410 22.29949 22.38104 22.53151 22.55041 22.55853 22.61929 22.65977 22.68279 22.77635 31.46400 31.49690 41.56270 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.318264 -0.402446 -0.413036 -0.514430 0.483380 -0.444654 -0.367275 -0.217149 -0.225472 -0.242644 0.328439 -0.604054 0.219424 0.269788 0.281270 0.230294 0.251331 0.225195 0.225682 0.228133 0.286855 0.220333 0.219549 0.279751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.318264 -0.121176 -0.126180 -0.025217 0.483380 -0.214360 -0.115944 0.008046 0.000211 -0.014511 0.328439 0.115577 0.00000 7.88753029e-02 6.47329530e-02 -1.65174275e+00 1.56844084e+02 -5.35077193e+00 1.05066007e+02 -5.93547133e+00 2.88207467e+00 7.40188830e+01 -9.5994 -6.3586 -0.0005 0.0006 0.0007 3.0345 13.6711 32.6630 56.4765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1326 32.4518 56.4418 117.3324 136.3642 174.4817 189.4081 273.7135 279.4235 344.6183 373.3809 403.9096 452.7739 533.8256 541.2324 589.4493 617.0720 672.7204 704.9323 709.8898 753.7976 806.6437 854.5852 885.4955 917.9943 977.2270 989.6743 994.2928 1005.9227 1025.4767 1043.2957 1085.8179 1127.7187 1131.6460 1171.2166 1172.0477 1185.4987 1213.4405 1226.1274 1241.5535 1316.9772 1354.1648 1386.8450 1421.3629 1440.7440 1452.7596 1467.1959 1481.2031 1485.1288 1488.4700 1527.4567 1594.8309 1614.0221 1634.8470 2969.2744 2979.1761 3041.8551 3043.9384 3106.0275 3113.2800 3122.8200 3134.5632 3145.5630 3162.1661 3549.4750 3561.7964 4.3210 3.9406 3.9416 1.3211 2.2745 3.4275 3.8236 3.8659 3.0545 1.8529 1.7848 2.8010 2.9990 2.8021 1.4464 3.7511 6.2401 4.2469 1.9492 7.0946 1.8475 3.7922 1.2478 2.5106 1.4674 1.3936 5.9113 1.3524 2.2666 2.2157 4.7293 1.5716 1.2731 1.5300 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