Gaussian 09 GINC-KIMIK2025 CBGUSER 000291625 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9557.inp" -scrdir="/scratch/" chk=000291625.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 000291625 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 7 17 4 8 5 9 5 6 7 10 12 11 9 13 14 11 18 19 20 21 22 15 23 16 24 16 25 26 27 28 29 1.3678 1.4494 1.3653 1.3537 1.3597 1.3543 1.4531 1.4498 1.4554 1.3714 1.4912 1.3784 1.4497 1.4488 1.4485 1.4229 1.0917 1.09 1.0956 1.1018 1.1018 1.3598 1.0916 1.3599 1.0908 1.4436 1.0908 1.0905 1.0943 1.0969 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 4 5 2 2 5 3 3 4 4 4 10 1 1 5 2 2 9 3 3 8 6 6 11 7 7 10 6 6 6 20 20 21 8 8 15 9 9 16 13 13 16 14 14 15 1 1 1 27 27 28 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 9 5 6 6 4 7 7 10 12 12 5 11 11 9 13 13 8 14 14 11 18 18 10 19 19 20 21 22 21 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 120.8647 118.4858 118.4315 120.3537 119.4277 120.2186 120.8913 121.4063 117.7023 118.8594 119.1418 121.9989 127.2367 112.5404 120.2229 120.9612 120.1101 118.9287 120.8764 120.0782 119.0453 122.0238 120.5223 117.4539 120.973 119.6371 119.3899 113.0016 110.9186 110.9331 107.8365 107.8294 106.0073 119.7948 117.51 122.6952 119.7706 117.6642 122.5652 121.2592 121.0256 117.7151 121.2013 121.0706 117.7281 110.3339 101.1285 110.3214 111.6659 111.2865 111.6841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 17 17 7 7 7 8 8 4 4 9 9 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 4 4 4 10 10 10 1 1 5 5 2 2 13 13 2 2 9 9 3 3 8 8 6 6 18 18 8 8 23 23 9 9 24 24 13 13 25 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 7 7 17 17 17 4 4 8 8 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 5 11 27 28 29 5 6 9 13 4 7 8 14 3 7 3 7 10 12 10 12 1 11 1 11 11 18 11 18 20 21 22 20 21 22 10 19 10 19 3 14 3 14 15 23 15 23 16 24 16 24 7 19 7 19 16 25 16 25 15 26 15 26 14 26 14 26 -0.0175 179.992 -61.673 -179.9785 61.7005 0.0075 -179.994 0.0101 -179.9864 0.009 -179.9933 0.0086 -179.9885 -0.0178 179.9844 179.9838 -0.0141 -179.9891 -0.0001 0.0094 179.9984 0.0217 -179.9885 -179.9805 0.0093 0.0005 -179.9993 -179.9882 0.0121 179.758 -59.0102 58.525 -0.2533 120.9784 -121.4864 179.9914 -0.0037 0.0002 -179.9949 -0.019 179.9782 179.9776 -0.0253 -179.9897 0.0131 0.0138 -179.9835 -179.9865 0.0172 0.0164 -179.9799 -0.0054 179.9898 179.9944 -0.0105 0.0069 -179.9894 -179.996 0.0077 0.0043 -179.991 -179.9996 0.0051 -0.0165 179.9789 179.98 -0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7321 LenP2D= 24679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.01038 0.01491 0.01495 0.01523 0.01527 0.01582 0.01609 0.01799 0.01833 0.01851 0.01866 0.01888 0.02053 0.02059 0.02069 0.02113 0.02118 0.02187 0.02243 0.02247 0.02340 0.07253 0.07349 0.09830 0.10724 0.13641 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16059 0.16992 0.22000 0.22456 0.22555 0.24237 0.24487 0.24561 0.25000 0.25000 0.25000 0.25000 0.25506 0.32910 0.33358 0.33480 0.33481 0.33989 0.34153 0.34192 0.34318 0.34585 0.34629 0.34716 0.34723 0.34757 0.34801 0.35045 0.35397 0.36271 0.36806 0.37814 0.38355 0.39399 0.41274 0.47483 0.48195 0.49122 0.49722 0.50499 0.50712 0.51516 0.52983 0.53605 0.68360 RFO step: Lambda=-1.88561808D-05 EMin= 8.81910340D-03 1 2 3 0.00148832 0.00000243 0.00000000 0.00000224 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.63352 2.78338 2.59582 2.58449 2.58663 2.58665 2.79514 2.72448 2.74909 2.64292 2.85891 2.64619 2.76003 2.71637 2.71547 2.69547 2.07163 2.06821 2.08681 2.08845 2.08836 2.63070 2.06856 2.63103 2.06901 2.72544 2.07058 2.07061 2.08299 2.08295 2.08301 2.16528 2.06115 2.06175 2.10324 2.06480 2.11515 2.10928 2.10615 2.06775 2.04665 2.09692 2.13962 2.21762 1.99589 2.06968 2.11693 2.08669 2.07956 2.11402 2.08639 2.08278 2.14152 2.07993 2.06173 2.12563 2.05572 2.10184 1.93246 1.93970 1.93985 1.89916 1.89928 1.85098 2.09550 2.05274 2.13494 2.09455 2.05665 2.13198 2.10749 2.09733 2.07836 2.10649 2.09778 2.07892 1.94276 1.80414 1.94272 1.93791 1.89797 1.93777 0.00037 -3.14129 -1.05927 -3.14069 1.06125 0.00009 -3.14117 -0.00001 -3.14143 0.00017 3.14150 -0.00009 3.14089 -0.00017 -3.14152 3.14108 -0.00026 3.14100 -0.00063 -0.00026 3.14130 0.00071 -3.14081 -3.14114 0.00053 0.00053 -3.14098 -3.14103 0.00065 3.14028 -1.03002 1.02714 -0.00135 2.11153 -2.11449 3.14137 -0.00005 -0.00029 3.14147 0.00001 -3.14098 3.14143 0.00044 3.14108 -0.00045 -0.00035 3.14131 -3.14120 -0.00014 -0.00020 3.14085 -0.00026 3.14116 3.14125 -0.00052 0.00001 3.14144 3.14153 -0.00023 -0.00014 3.14131 -3.14117 0.00028 0.00024 -3.14121 -3.14119 0.00055 -0.00056 0.00034 -0.00043 0.00031 -0.00057 0.00040 -0.00022 -0.00019 -0.00031 -0.00068 -0.00004 -0.00017 -0.00042 -0.00003 -0.00008 -0.00026 -0.00009 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-0.00146 0.00012 -0.00106 0.00094 0.00003 0.00029 -0.00033 -0.00008 0.00030 -0.00022 -0.00084 -0.00077 0.00161 -0.00015 -0.00035 0.00050 0.00159 -0.00003 -0.00002 -0.00075 -0.00087 -0.00004 0.00022 0.00151 -0.00173 0.00021 0.00167 -0.00188 0.00008 -0.00143 0.00135 0.00004 -0.00143 0.00139 -0.00049 0.00407 -0.00050 -0.00076 -0.00126 -0.00090 0.00059 0.00020 0.00214 0.00091 -0.00016 -0.00006 0.00019 -0.00013 -0.00018 -0.00014 -0.00056 -0.00005 0.00041 0.00020 0.00061 -0.00005 0.00036 -0.00035 -0.00023 -0.00010 0.00001 -0.00033 0.00008 -0.00073 -0.00033 -0.00019 0.00000 -0.00031 -0.00013 0.00067 0.00078 0.00071 0.00079 0.00091 0.00083 0.00041 0.00033 0.00006 -0.00002 0.00020 -0.00026 0.00024 -0.00022 0.00022 0.00021 0.00018 0.00017 -0.00034 -0.00011 0.00011 0.00035 0.00022 0.00030 0.00004 0.00012 -0.00004 0.00001 -0.00003 0.00002 0.00003 0.00012 -0.00021 -0.00012 -0.00007 -0.00016 -0.00012 -0.00021 2.63247 2.78424 2.59498 2.58519 2.58554 2.58760 2.79459 2.72382 2.74849 2.64154 2.85877 2.64579 2.75901 2.71611 2.71508 2.69459 2.07137 2.06744 2.08554 2.08794 2.08791 2.62994 2.06815 2.63032 2.06854 2.72331 2.07014 2.07012 2.08200 2.08222 2.08204 2.16387 2.06081 2.06159 2.10363 2.06467 2.11489 2.10945 2.10692 2.06681 2.04789 2.09713 2.13816 2.21774 1.99482 2.07062 2.11697 2.08699 2.07923 2.11393 2.08669 2.08256 2.14068 2.07916 2.06335 2.12548 2.05537 2.10234 1.93405 1.93967 1.93984 1.89842 1.89841 1.85095 2.09572 2.05425 2.13321 2.09476 2.05832 2.13010 2.10757 2.09590 2.07971 2.10653 2.09636 2.08030 1.94227 1.80821 1.94223 1.93715 1.89672 1.93687 0.00096 -3.14109 -1.05714 -3.13979 1.06110 0.00003 -3.14099 -0.00014 3.14158 0.00003 3.14095 -0.00014 3.14130 0.00003 -3.14090 3.14103 0.00010 3.14065 -0.00086 -0.00036 3.14131 0.00038 -3.14073 3.14132 0.00020 0.00034 -3.14099 -3.14133 0.00052 3.14095 -1.02924 1.02785 -0.00056 2.11244 -2.11366 -3.14141 0.00027 -0.00023 3.14145 0.00021 -3.14124 -3.14152 0.00023 3.14130 -0.00024 -0.00017 3.14148 -3.14154 -0.00025 -0.00009 3.14120 -0.00005 3.14146 3.14129 -0.00039 -0.00003 3.14145 3.14150 -0.00020 -0.00011 3.14143 -3.14138 0.00016 0.00017 -3.14137 -3.14131 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000703 0.000193 0.006957 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.435880e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 7 17 4 8 5 9 5 6 7 10 12 11 9 13 14 11 18 19 20 21 22 15 23 16 24 16 25 26 27 28 29 1.3936 1.4729 1.3737 1.3677 1.3688 1.3688 1.4791 1.4417 1.4548 1.3986 1.5129 1.4003 1.4605 1.4374 1.437 1.4264 1.0963 1.0944 1.1043 1.1052 1.1051 1.3921 1.0946 1.3923 1.0949 1.4422 1.0957 1.0957 1.1023 1.1023 1.1023 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 4 5 2 2 5 3 3 4 4 4 10 1 1 5 2 2 9 3 3 8 6 6 11 7 7 10 6 6 6 20 20 21 8 8 15 9 9 16 13 13 16 14 14 15 1 1 1 27 27 28 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 9 5 6 6 4 7 7 10 12 12 5 11 11 9 13 13 8 14 14 11 18 18 10 19 19 20 21 22 21 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 124.0614 118.0953 118.1297 120.5066 118.3045 121.1889 120.853 120.6734 118.4736 117.2642 120.1445 122.5913 127.0604 114.3558 118.5838 121.2913 119.5587 119.15 121.1242 119.5416 119.3342 122.7001 119.1712 118.1287 121.7894 117.7839 120.4268 110.7216 111.1367 111.1453 108.8141 108.821 106.0536 120.0634 117.6135 122.3231 120.009 117.8376 122.1534 120.7505 120.1682 119.0813 120.6929 120.194 119.1131 111.3117 103.3696 111.3098 111.0339 108.746 111.0261 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 17 17 7 7 7 8 8 4 4 9 9 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 4 4 4 10 10 10 1 1 5 5 2 2 13 13 2 2 9 9 3 3 8 8 6 6 18 18 8 8 23 23 9 9 24 24 13 13 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 7 7 17 17 17 4 4 8 8 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 5 11 27 28 29 5 6 9 13 4 7 8 14 3 7 3 7 10 12 10 12 1 11 1 11 11 18 11 18 20 21 22 20 21 22 10 19 10 19 3 14 3 14 15 23 15 23 16 24 16 24 7 19 7 19 16 25 16 25 15 26 15 26 14 26 14 0.0214 -179.9828 -60.692 -179.9484 60.8052 0.0051 -179.9759 -0.0006 180.0093 0.0097 179.9949 -0.0051 179.96 -0.01 -179.9956 179.9704 -0.0152 179.9661 -0.0361 -0.0148 179.9831 0.0406 -179.9551 180.0262 0.0305 0.0303 -179.9652 -179.9676 0.037 179.9247 -59.016 58.8508 -0.0776 120.9818 -121.1515 -180.0128 -0.0031 -0.0166 179.9931 0.0004 -179.9647 -180.0094 0.0255 179.9705 -0.0256 -0.0198 179.984 -179.9774 -0.0082 -0.0117 179.9575 -0.0151 179.975 179.9804 -0.0295 0.0004 179.9911 179.9964 -0.0129 -0.0078 179.9838 -179.9756 0.016 0.0138 -179.9778 -179.9769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962856 0.000000 2.992417 2.841121 0.000000 3.794158 1.365335 2.447213 0.000000 2.529426 2.445536 1.359682 1.453068 0.000000 4.216353 2.431260 3.762092 1.449764 2.516691 0.000000 1.367770 3.746315 2.455448 2.489124 1.455376 2.859531 0.000000 5.182920 1.353738 2.439406 2.336624 2.746023 3.664883 4.199096 0.000000 4.344017 2.439960 1.354281 2.751058 2.331569 4.200333 3.681490 1.449679 0.000000 3.620762 3.668175 4.203183 2.429343 2.843527 1.371375 2.437909 4.765948 4.987045 0.000000 2.283928 4.191605 3.700890 2.826342 2.457199 2.444318 1.378431 4.989857 4.788541 1.422879 0.000000 5.706472 2.848992 4.983098 2.535917 3.872408 1.491160 4.350672 4.202480 5.118121 2.504289 3.822167 0.000000 6.601413 2.428873 3.742124 3.671678 4.193552 4.860002 5.647481 1.448794 2.496493 6.072337 6.411601 5.069653 0.000000 5.275969 3.743047 2.428727 4.198455 3.665834 5.648095 4.884173 2.497772 1.448541 6.411340 6.100857 6.518637 2.853760 0.000000 7.169025 3.658962 4.181392 4.766844 4.976351 6.066554 6.410947 2.430220 2.827114 7.196165 7.352785 6.398198 1.359817 2.442853 0.000000 6.590659 4.182667 3.658911 4.982426 4.761350 6.402962 6.085978 2.828932 2.429781 7.343849 7.218242 7.031123 2.443467 1.359911 1.443640 0.000000 1.449442 5.349456 2.761991 4.437014 2.993234 5.215901 2.450668 5.193840 4.033771 4.879662 3.647618 6.688126 6.495819 4.595307 6.791000 5.954773 0.000000 4.439758 4.568549 5.293990 3.431968 3.934325 2.143185 3.401705 5.751793 6.061588 1.091716 2.156096 2.735273 6.996557 7.492668 8.174872 8.394767 5.788784 0.000000 2.462098 5.281260 4.589310 3.916109 3.447370 3.416339 2.138714 6.059778 5.765850 2.175976 1.089985 4.679710 7.489266 7.016446 8.398611 8.189893 3.911413 2.461180 0.000000 6.186941 3.936066 5.892732 3.473694 4.682975 2.168114 4.887750 5.289650 6.148221 2.650485 4.071811 1.095614 6.159542 7.566984 7.492020 8.118484 7.313924 2.418770 4.734133 0.000000 6.201452 2.814704 5.179593 2.834002 4.208359 2.147277 4.852391 4.093811 5.139178 3.234602 4.463169 1.101822 4.785431 6.472579 6.118401 6.859208 7.082359 3.507576 5.351383 1.775923 0.000000 6.202159 2.808443 5.176179 2.830902 4.206331 2.147469 4.852745 4.087377 5.133979 3.237577 4.465509 1.101836 4.778046 6.466853 6.111138 6.852557 7.081794 3.512322 5.354790 1.775853 1.760004 0.000000 7.322680 2.639926 4.612363 4.000275 4.824769 4.948716 6.245272 2.179795 3.471149 6.263140 6.823934 4.828948 1.091574 3.945080 2.155046 3.452006 7.371587 7.079681 7.913874 5.876666 4.439027 4.431286 0.000000 5.085271 4.613758 2.641744 4.829899 3.996314 6.254413 4.983413 3.472377 2.180644 6.834796 6.302831 7.277515 3.944307 1.090765 3.450014 2.153131 4.142325 7.926508 7.109960 8.285132 7.296111 7.290939 5.035447 0.000000 8.259568 4.561016 5.270934 5.754351 6.051239 6.991572 7.491907 3.432892 3.916805 8.176198 8.403262 7.173558 2.137276 3.403430 1.090790 2.176841 7.858337 9.122713 9.458630 8.254619 6.821394 6.813917 2.511720 4.321449 0.000000 7.393452 5.271845 4.561092 6.056977 5.748722 7.484626 7.014810 3.918262 3.432476 8.396439 8.201821 8.119613 3.403603 2.137544 2.176713 1.090453 6.602951 9.456267 9.141252 9.207887 7.930826 7.924051 4.323243 2.509844 2.458302 0.000000 2.097793 5.159719 2.520512 4.391976 2.987056 5.304921 2.774163 4.873852 3.662655 5.132834 4.028228 6.727828 6.104516 4.111730 6.321389 5.446563 1.094310 6.088944 4.417064 7.424109 7.179265 6.953018 7.011987 3.640642 7.368928 6.063436 0.000000 1.979333 6.426467 3.855161 5.457639 4.034537 6.112035 3.262968 6.289740 5.106522 5.599285 4.253733 7.600363 7.581285 5.560894 7.828354 6.917823 1.096885 6.404766 4.250914 8.143125 8.031441 8.031468 8.466643 4.984648 8.883723 7.486740 1.813003 0.000000 2.097652 5.159518 2.520700 4.391877 2.987057 5.304865 2.774164 4.873660 3.662707 5.132815 4.028216 6.727706 6.104173 4.112006 6.321135 5.446625 1.094330 6.088950 4.417019 7.425057 6.953513 7.177317 7.011497 3.641351 7.368553 6.063648 1.806809 1.813215 0.000000 0.7471918 0.3960336 0.2596934 -9.95395 -9.95311 -9.94974 -9.93380 -9.92002 -9.91977 -9.91652 -9.91489 -9.90941 -9.90665 -9.90131 -9.87902 -0.98213 -0.91130 -0.84393 -0.79434 -0.76887 -0.71309 -0.69763 -0.68888 -0.64893 -0.62288 -0.60822 -0.58340 -0.55465 -0.52628 -0.51437 -0.50111 -0.46678 -0.44801 -0.43646 -0.43245 -0.41825 -0.41081 -0.39638 -0.39594 -0.39406 -0.37773 -0.36428 -0.34947 -0.33995 -0.33845 -0.33017 -0.31901 -0.31492 -0.31246 -0.30625 -0.28568 -0.26589 -0.24540 -0.23900 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-0.01459 0.14020 0.22232 1.17430 0.81386 0.76142 0.38620 0.89416 0.90470 0.80478 -0.04335 0.17004 0.23574 1.17433 0.81388 0.75695 0.36114 0.91883 0.90812 0.78127 -0.24455 -0.13325 0.19644 1.17439 0.81382 0.77497 0.31167 0.94631 0.79409 0.81776 -0.00846 -0.06066 0.19237 1.17435 0.81390 0.76905 0.37689 0.91721 0.89959 0.77800 -0.07648 0.10073 0.21422 1.17434 0.81391 0.76738 0.37888 0.89201 0.91998 0.78542 -0.02616 0.05563 0.21142 1.17437 0.81400 0.75340 0.55194 0.94590 0.92417 0.75609 0.10482 0.16149 0.24577 1.17430 0.81404 0.74920 0.54883 0.93949 0.91728 0.78740 0.15015 0.05054 0.24534 1.17415 0.81428 0.72478 0.71491 0.94243 0.87411 0.93312 0.23919 0.15660 0.24210 1.17438 0.81399 0.75708 0.53706 0.91168 0.95759 0.75415 0.03764 0.16478 0.22380 1.17438 0.81399 0.75708 0.53159 0.92344 0.94407 0.75664 0.01334 0.18557 0.22780 1.17440 0.81411 0.75770 0.52526 0.95434 0.91353 0.74909 0.12661 -0.04161 0.23950 1.17439 0.81411 0.75737 0.52620 0.94929 0.91766 0.75098 0.06596 0.01713 0.23978 1.17435 0.81419 0.75575 0.66979 0.88323 0.77796 0.98049 0.12418 0.11534 0.20758 0.51827 0.23858 0.51286 0.22831 0.51509 0.26836 0.50819 0.25164 0.50816 0.25152 0.51298 0.22150 0.51413 0.22806 0.51735 0.24531 0.51750 0.24560 0.51493 0.25069 0.51747 0.26347 0.51492 0.25072 1.4878 -0.7565 -0.0508 1.6698 -85.8432 -90.6532 -102.0132 -4.9309 -0.5516 0.8456 6.9933 2.1834 -9.1767 -4.9309 -0.5516 0.8456 81.7128 -30.1723 41.5868 8.3034 13.1152 12.5899 9.1126 -4.2670 11.1193 0.6179 -3080.2002 -1789.2748 -139.3855 -20.7427 -10.3341 71.1056 -43.4482 6.5034 -56.9776 -831.7919 -666.5175 -349.2278 -12.2727 0.0498 33.7423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017581 0.000000 2.993606 2.878416 0.000000 3.849409 1.373650 2.477492 0.000000 2.549906 2.477409 1.368787 1.479124 0.000000 4.304753 2.417352 3.791048 1.441735 2.544620 0.000000 1.393600 3.781497 2.453882 2.521079 1.454755 2.919657 0.000000 5.218018 1.367654 2.464457 2.350932 2.769423 3.664304 4.222462 0.000000 4.360347 2.465493 1.368797 2.773390 2.348162 4.214992 3.693295 1.460547 0.000000 3.686968 3.672687 4.217181 2.425278 2.848480 1.398571 2.469785 4.776210 5.000728 0.000000 2.347883 4.204378 3.709792 2.830779 2.454881 2.479116 1.400306 5.003512 4.802534 1.426381 0.000000 5.816696 2.854510 5.038353 2.560870 3.928008 1.512870 4.432524 4.221720 5.155638 2.554244 3.876858 0.000000 6.623739 2.424117 3.757371 3.671584 4.205676 4.841345 5.659437 1.437438 2.498940 6.069642 6.412956 5.064978 0.000000 5.267324 3.758743 2.424473 4.209299 3.667551 5.651034 4.878349 2.500888 1.436966 6.412854 6.102382 6.543421 2.864697 0.000000 7.206377 3.691462 4.215889 4.802276 5.015435 6.085555 6.446697 2.451344 2.847134 7.227554 7.385996 6.430071 1.392106 2.463418 0.000000 6.619486 4.217229 3.691761 5.019968 4.798574 6.427825 6.117342 2.849625 2.450413 7.375722 7.252788 7.070508 2.463970 1.392282 1.442242 0.000000 1.472903 5.480659 2.845484 4.566408 3.095830 5.359799 2.531965 5.304506 4.124766 4.991231 3.747969 6.854895 6.591951 4.650237 6.891799 6.042519 0.000000 4.518149 4.567256 5.312858 3.426029 3.944074 2.156946 3.440927 5.760203 6.077507 1.096261 2.170429 2.766082 6.990224 7.496937 8.204342 8.427022 5.905440 0.000000 2.503391 5.298736 4.589715 3.925180 3.440498 3.461785 2.141832 6.074642 5.775987 2.193987 1.094449 4.747590 7.492565 7.012144 8.430976 8.220756 3.975192 2.497593 0.000000 6.263792 3.943040 5.926588 3.478647 4.709942 2.165752 4.934232 5.310391 6.176448 2.660911 4.085997 1.104292 6.167450 7.584820 7.534249 8.159961 7.445138 2.409795 4.762885 0.000000 6.314398 2.831141 5.243888 2.870382 4.273140 2.171627 4.938757 4.121801 5.185077 3.286684 4.521803 1.105162 4.788214 6.505651 6.155437 6.903602 7.255083 3.541468 5.422045 1.796666 0.000000 6.315150 2.828592 5.242743 2.869388 4.272658 2.171697 4.939251 4.119144 5.183084 3.287680 4.522837 1.105113 4.785038 6.503652 6.152522 6.901202 7.255595 3.542762 5.423494 1.796704 1.765826 0.000000 7.352469 2.628689 4.631489 3.996960 4.839428 4.922637 6.261761 2.173265 3.478208 6.258645 6.824636 4.810275 1.094636 3.959027 2.183064 3.472064 7.475415 7.068775 7.918793 5.879621 4.426179 4.422552 0.000000 5.063206 4.634813 2.632563 4.844860 3.995969 6.264771 4.971785 3.481334 2.175540 6.838359 6.305095 7.310416 3.959319 1.094874 3.470851 2.181675 4.171114 7.934583 7.103196 8.305950 7.337004 7.335477 5.053438 0.000000 8.302070 4.581903 5.311208 5.782552 6.090897 6.998833 7.529423 3.448588 3.942558 8.200542 8.433949 7.186007 2.161392 3.443114 1.095705 2.194724 7.966796 9.142635 9.489904 8.281932 6.836640 6.833504 2.528135 4.364936 0.000000 7.403491 5.312546 4.582640 6.095419 5.778949 7.511901 7.035192 3.945055 3.447986 8.426630 8.230268 8.165235 3.443682 2.161836 2.195084 1.095718 6.660790 9.488093 9.163369 9.255446 7.982858 7.980586 4.366603 2.526111 2.507915 0.000000 2.136486 5.310796 2.614894 4.545385 3.111629 5.473325 2.875879 4.995955 3.758291 5.272555 4.153435 6.920179 6.208162 4.157397 6.419201 5.523483 1.102273 6.234657 4.508255 7.586183 7.372837 7.155465 7.126668 3.648536 7.473683 6.103570 0.000000 2.033522 6.561305 3.945375 5.590024 4.139599 6.263361 3.354197 6.406198 5.206140 5.720369 4.368563 7.773683 7.684537 5.630801 7.937802 7.017601 1.102251 6.533345 4.333694 8.279635 8.210048 8.210594 8.576415 5.034072 9.001940 7.556570 1.817175 0.000000 2.136471 5.312495 2.617975 4.546674 3.113296 5.474054 2.876566 4.998296 3.761272 5.272953 4.153635 6.920763 6.210526 4.160453 6.421741 5.526208 1.102284 6.234928 4.507949 7.586831 7.155510 7.373717 7.128838 3.651554 7.476204 6.106147 1.791921 1.817099 0.000000 0.7187704 0.3944815 0.2555181 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7306 LenP2D= 24558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.210099586728 -724.290951771237 -0.080852184509 -724.365566132599 -0.074614361362 -723.825129501356 0.540436631244 -724.382389491849 -0.557259990493 -724.437712908428 -0.055323416579 -724.440954630283 -0.003241721855 -724.441279092325 -0.000324462042 -724.441305428141 -0.000026335816 -724.441317999857 -0.000012571716 -724.441357066811 -0.000039066955 -724.441356907494 0.000000159318 -724.441357146454 -0.000000238960 -724.441357334039 -0.000000187585 -724.441357353306 -0.000000019267 -724.441357353649 -0.000000000343 -724.441357353679 -0.000000000030 -724.441357353695 -0.000000000016 -724.441357354 18 7.215410119567e+02 -3.924037091167e+03 1.359256441928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85327532e-01 -2.97622341e-01 -1.99923836e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003759391 -0.007403627 -0.000483338 -0.001501467 0.012552973 0.000807750 -0.001436325 -0.009279950 -0.000599795 -0.010081029 0.008578000 0.000592266 -0.009511156 -0.004456490 -0.000239910 0.021009802 0.004105004 0.000201930 0.005443463 0.001651219 0.000102998 0.011224819 0.001253194 0.000050267 0.011423807 -0.004694640 -0.000351112 -0.017207190 -0.010348683 -0.000644094 -0.008160910 0.018448270 0.001186571 0.007276238 0.010773759 0.000656663 -0.025082459 0.014821727 0.000997527 -0.028601993 -0.005328613 -0.000291651 0.019669195 -0.016343630 -0.001065466 0.023738142 0.009288241 0.000546078 -0.008586748 -0.010859033 -0.000660963 -0.000602389 0.003470742 0.000207438 -0.000867262 -0.003682319 -0.000229611 -0.005970207 0.000247780 0.000026865 0.002208470 0.001120205 0.001378686 0.002183600 0.001260952 -0.001195562 -0.000122508 0.001965401 0.000123996 -0.000741560 -0.002561150 -0.000148427 0.002732170 0.002430667 0.000135751 0.001956880 -0.003351707 -0.000209193 0.005186656 -0.002919432 -0.001482661 0.003004262 -0.007618087 -0.000472989 0.005175089 -0.003120772 0.001059989 0.028601993 0.008172359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.448254649571 -724.448762793351 -0.000508143780 -724.448668991539 0.000093801812 -724.448774054506 -0.000105062967 -724.448779258752 -0.000005204246 -724.448780043157 -0.000000784405 -724.448779520818 0.000000522340 -724.448780294634 -0.000000773816 -724.448780308855 -0.000000014221 -724.448780381658 -0.000000072803 -724.448780393606 -0.000000011948 -724.448780393678 -0.000000000071 -724.448780393705 -0.000000000027 -724.448780393714 -0.000000000009 -724.448780394 14 7.208897855777e+02 -3.903535828470e+03 1.349432368754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85942 0.94189 0.89465 1.17959 0.95952 1.29816 0.37644 0.15312 0.47186 1.15978 0.83019 0.88783 0.78673 0.93563 1.15752 0.81747 -0.12151 0.26186 0.28103 1.15974 0.83021 0.88325 0.78833 0.93686 1.16434 0.82038 -0.12927 0.26820 0.28907 1.17438 0.81378 0.76358 0.44975 0.88734 0.90484 0.78490 -0.02189 0.12946 0.22482 1.17435 0.81387 0.76144 0.40271 0.89125 0.89413 0.79900 -0.06049 0.16586 0.23668 1.17437 0.81390 0.75540 0.39409 0.91149 0.90123 0.77414 -0.22835 -0.12670 0.19926 1.17444 0.81386 0.77207 0.34586 0.93990 0.78003 0.81163 -0.01421 -0.05357 0.19511 1.17436 0.81391 0.76928 0.37398 0.91564 0.89415 0.77773 -0.08352 0.09283 0.21616 1.17436 0.81392 0.76778 0.37535 0.88810 0.91641 0.78479 -0.03518 0.04862 0.21393 1.17441 0.81403 0.75377 0.55889 0.93769 0.91813 0.75194 0.10157 0.14949 0.25052 1.17434 0.81407 0.74953 0.55410 0.93486 0.91003 0.78362 0.14694 0.04956 0.25003 1.17419 0.81429 0.72448 0.71906 0.93832 0.86192 0.93205 0.23408 0.15741 0.24196 1.17440 0.81401 0.75646 0.55328 0.90805 0.95218 0.75002 0.03187 0.16489 0.22891 1.17440 0.81401 0.75636 0.54794 0.91622 0.94176 0.75247 0.01038 0.18161 0.23269 1.17443 0.81414 0.75748 0.53703 0.94582 0.90809 0.74413 0.12808 -0.03357 0.24433 1.17443 0.81414 0.75711 0.53829 0.93772 0.91492 0.74622 0.07262 0.01973 0.24481 1.17438 0.81424 0.75335 0.67412 0.88730 0.75801 0.97664 0.13584 0.10899 0.21030 0.51590 0.24621 0.51070 0.23507 0.51175 0.27752 0.50657 0.25217 0.50658 0.25207 0.51159 0.22524 0.51228 0.23274 0.51485 0.25054 0.51487 0.25109 0.51140 0.25379 0.51405 0.26638 0.51143 0.25394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266944 0.003466 -0.011113 -0.110948 -0.078801 0.431167 0.234871 0.055476 0.051928 -0.410439 -0.367075 -0.797763 -0.334067 -0.327852 -0.219973 -0.220005 -0.493190 0.237883 0.254230 0.210730 0.241267 0.241350 0.263174 0.254982 0.234603 0.234045 0.234806 0.219568 0.234625 0.00000 5.52249603e-01 -3.20446166e-01 -2.07767703e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4037 -0.8145 -0.0528 1.6237 -86.0069 -89.1633 -102.6116 -4.8157 -0.5321 0.9756 6.5870 3.4306 -10.0176 -4.8157 -0.5321 0.9756 81.6361 -37.0677 41.8099 6.5996 12.8905 12.6109 9.1492 -4.6808 10.5612 0.4788 -3101.5510 -1826.5804 -141.0616 -26.7976 -10.6682 74.3275 -42.4536 6.0547 -59.2484 -841.7216 -673.6429 -362.0883 -12.5241 0.7653 31.4690 0 -724.4487804 4.291E-9 2.666E-4 4.897285,2.5505902,-7.4478752,-3.580356,-0.3955928,0.7253618 C01 [X(C14H12N2O1)] 0.5522496 -0.3204462 -0.0207768 @ -0.000111755 0.000912872 0.000050393 -0.000684371 0.000103646 0.000001406 -0.000849625 0.000233838 0.000025042 0.000276148 0.000097228 0.000015400 0.000352776 -0.000476253 -0.000029334 -0.000243333 -0.000746050 -0.000045543 0.000138593 -0.000037780 0.000000680 0.000178358 -0.000563112 -0.000042624 0.000545895 0.000455851 0.000043703 0.000182396 0.000224214 0.000005668 -0.000056892 -0.000011406 -0.000002727 -0.000447403 0.000003184 0.000023591 0.000096126 -0.000144081 -0.000011424 0.000033281 0.000100220 0.000012011 -0.000240810 -0.000531844 -0.000041821 -0.000015404 0.000561277 0.000038744 -0.000017403 -0.000202985 -0.000033066 0.000178735 0.000074909 0.000008001 0.000274254 0.000054074 0.000001664 0.000481273 -0.000031653 -0.000004723 -0.000116194 0.000017897 -0.000122912 -0.000121948 0.000018222 0.000101730 0.000206545 -0.000173453 -0.000007231 0.000268959 0.000109826 -0.000001010 -0.000198075 0.000110737 0.000012511 -0.000240259 -0.000044734 -0.000005731 -0.000167768 -0.000036872 0.000280222 0.000474486 -0.000061867 -0.000001068 -0.000176586 -0.000015902 -0.000271550 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291625 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9989.inp" -scrdir="/scratch/" chk=000291625-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 000291625 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000929 0.000273 0.011287 0.002868 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.091161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.7648728846 194 456 194 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017581 0.000000 2.993606 2.878417 0.000000 3.849410 1.373650 2.477493 0.000000 2.549906 2.477409 1.368788 1.479124 0.000000 4.304753 2.417353 3.791048 1.441735 2.544620 0.000000 1.393600 3.781497 2.453882 2.521080 1.454754 2.919657 0.000000 5.218019 1.367654 2.464457 2.350932 2.769424 3.664304 4.222462 0.000000 4.360347 2.465493 1.368797 2.773390 2.348162 4.214992 3.693295 1.460547 0.000000 3.686968 3.672687 4.217181 2.425278 2.848480 1.398571 2.469785 4.776211 5.000729 0.000000 2.347883 4.204377 3.709792 2.830779 2.454881 2.479115 1.400306 5.003512 4.802535 1.426380 0.000000 5.816697 2.854511 5.038354 2.560870 3.928009 1.512871 4.432524 4.221721 5.155638 2.554244 3.876858 0.000000 6.623739 2.424116 3.757371 3.671584 4.205677 4.841345 5.659437 1.437438 2.498939 6.069642 6.412956 5.064978 0.000000 5.267324 3.758743 2.424473 4.209299 3.667552 5.651034 4.878349 2.500889 1.436966 6.412854 6.102383 6.543422 2.864696 0.000000 7.206376 3.691462 4.215888 4.802276 5.015435 6.085555 6.446696 2.451344 2.847133 7.227554 7.385995 6.430072 1.392106 2.463417 0.000000 6.619486 4.217229 3.691761 5.019968 4.798574 6.427825 6.117342 2.849625 2.450413 7.375722 7.252788 7.070508 2.463970 1.392282 1.442241 0.000000 1.472903 5.480659 2.845485 4.566409 3.095831 5.359799 2.531965 5.304507 4.124767 4.991232 3.747969 6.854896 6.591951 4.650238 6.891798 6.042520 0.000000 4.518149 4.567255 5.312858 3.426028 3.944073 2.156946 3.440926 5.760203 6.077507 1.096261 2.170428 2.766082 6.990223 7.496937 8.204341 8.427022 5.905440 0.000000 2.503391 5.298736 4.589715 3.925180 3.440498 3.461784 2.141832 6.074643 5.775987 2.193986 1.094449 4.747590 7.492565 7.012144 8.430976 8.220756 3.975192 2.497592 0.000000 6.263792 3.943040 5.926588 3.478647 4.709942 2.165752 4.934232 5.310391 6.176448 2.660911 4.085997 1.104292 6.167449 7.584820 7.534249 8.159961 7.445138 2.409795 4.762885 0.000000 6.314398 2.831141 5.243888 2.870381 4.273140 2.171627 4.938757 4.121801 5.185077 3.286684 4.521802 1.105162 4.788214 6.505651 6.155437 6.903602 7.255083 3.541468 5.422045 1.796667 0.000000 6.315151 2.828593 5.242744 2.869388 4.272658 2.171698 4.939252 4.119144 5.183084 3.287681 4.522837 1.105113 4.785038 6.503653 6.152522 6.901202 7.255596 3.542762 5.423494 1.796704 1.765826 0.000000 7.352470 2.628689 4.631489 3.996960 4.839429 4.922638 6.261761 2.173264 3.478209 6.258646 6.824636 4.810275 1.094636 3.959028 2.183065 3.472065 7.475416 7.068775 7.918793 5.879622 4.426180 4.422552 0.000000 5.063206 4.634813 2.632562 4.844861 3.995969 6.264770 4.971784 3.481334 2.175540 6.838360 6.305095 7.310416 3.959319 1.094874 3.470851 2.181675 4.171114 7.934583 7.103196 8.305950 7.337004 7.335478 5.053439 0.000000 8.302069 4.581903 5.311207 5.782552 6.090898 6.998833 7.529422 3.448587 3.942557 8.200542 8.433949 7.186007 2.161392 3.443113 1.095705 2.194723 7.966796 9.142635 9.489903 8.281931 6.836640 6.833504 2.528135 4.364936 0.000000 7.403490 5.312546 4.582639 6.095418 5.778949 7.511901 7.035191 3.945055 3.447986 8.426630 8.230268 8.165236 3.443682 2.161835 2.195084 1.095718 6.660790 9.488092 9.163368 9.255446 7.982858 7.980586 4.366603 2.526110 2.507915 0.000000 2.136487 5.310796 2.614894 4.545385 3.111629 5.473325 2.875879 4.995956 3.758292 5.272556 4.153435 6.920180 6.208162 4.157397 6.419201 5.523483 1.102273 6.234657 4.508256 7.586183 7.372837 7.155466 7.126668 3.648536 7.473682 6.103570 0.000000 2.033522 6.561305 3.945375 5.590024 4.139598 6.263360 3.354197 6.406199 5.206140 5.720368 4.368563 7.773683 7.684537 5.630801 7.937802 7.017601 1.102250 6.533344 4.333694 8.279635 8.210047 8.210594 8.576415 5.034072 9.001940 7.556570 1.817175 0.000000 2.136471 5.312495 2.617976 4.546674 3.113296 5.474054 2.876565 4.998297 3.761273 5.272953 4.153635 6.920763 6.210527 4.160454 6.421741 5.526209 1.102283 6.234927 4.507949 7.586830 7.155509 7.373718 7.128839 3.651554 7.476204 6.106147 1.791921 1.817099 0.000000 C14H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,10,11,6,8,9,7,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:29ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s1s5;s2;s3s8;s6;s7s10;s6;s8;s9;s13;s14s15;s1;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7187703 0.3944814 0.2555181 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7306 LenP2D= 24558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.233048829378 -724.307970196320 -0.074921366942 -724.364868518189 -0.056898321868 -723.885365111184 0.479503407004 -724.399292032199 -0.513926921015 -724.445569975899 -0.046277943700 -724.448346077146 -0.002776101247 -724.448572331080 -0.000226253935 -724.448595687948 -0.000023356867 -724.448600344910 -0.000004656963 -724.448766996092 -0.000166651182 -724.448766867296 0.000000128796 -724.448767039250 -0.000000171953 -724.448767353767 -0.000000314518 -724.448767386217 -0.000000032450 -724.448767387760 -0.000000001543 -724.448767387863 -0.000000000103 -724.448767387893 -0.000000000030 -724.448767387883 0.000000000011 -724.448767388 19 7.208899996556e+02 -3.903536306568e+03 1.349432666640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.07D+03 2.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 4.10D+02 2.74D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.34D+00 1.40D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 1.13D-03 3.69D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.36D-07 2.89D-05. 14 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 1.56D-11 4.94D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 2.65D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.675 -8.229 203.335 -0.015 -0.001 72.382 652.493 -7.300 481.445 -0.048 -0.029 113.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.400S 2018-04-10T23:24:31.000+02:00 -18.79313 -14.01750 -14.01143 -9.97384 -9.96089 -9.95464 -9.95349 -9.95189 -9.94038 -9.92367 -9.92341 -9.91889 -9.91708 -9.91467 -9.91260 -9.90777 -9.88453 -0.96645 -0.90307 -0.83936 -0.78964 -0.76301 -0.71022 -0.69286 -0.68372 -0.64677 -0.62117 -0.60644 -0.58286 -0.55240 -0.52344 -0.51453 -0.49763 -0.46540 -0.44552 -0.43281 -0.42944 -0.41035 -0.40914 -0.39396 -0.39129 -0.39050 -0.37910 -0.36231 -0.34872 -0.33940 -0.33649 -0.33220 -0.32311 -0.31461 -0.31065 -0.30152 -0.28203 -0.26504 -0.24739 -0.23708 -0.22803 -0.19818 -0.17934 -0.11834 -0.06030 -0.03889 -0.01518 0.00314 0.04213 0.08531 0.08976 0.09917 0.10682 0.11950 0.12544 0.12872 0.13424 0.14227 0.14628 0.15396 0.15932 0.16712 0.17793 0.18332 0.18799 0.19217 0.19602 0.21362 0.22446 0.22760 0.23233 0.23248 0.24211 0.25109 0.25774 0.26472 0.26638 0.27809 0.28951 0.29132 0.30256 0.31259 0.31623 0.31813 0.32509 0.32672 0.33639 0.34195 0.35193 0.35613 0.36267 0.37287 0.38175 0.38444 0.39030 0.39571 0.39992 0.40161 0.41052 0.41137 0.42089 0.42325 0.43182 0.44653 0.47142 0.47707 0.48030 0.48203 0.49844 0.51758 0.54139 0.57815 0.58619 0.58830 0.59162 0.60215 0.60947 0.61812 0.62632 0.64902 0.66462 0.68316 0.70560 0.71161 0.72658 0.77407 0.79271 0.82411 0.82837 0.85323 0.86684 0.88936 0.91518 0.92845 0.94255 0.95255 0.98306 0.98795 1.00802 1.02447 1.04613 1.07494 1.07882 1.08493 1.09222 1.10887 1.11846 1.13366 1.14897 1.18294 1.19219 1.19945 1.20226 1.27835 1.30118 1.34448 1.44760 1.47584 1.51771 1.54325 1.77446 22.26367 22.35226 22.52147 22.53867 22.55898 22.57644 22.59920 22.63313 22.64942 22.65966 22.67351 22.68298 22.75514 22.78828 31.56745 31.57100 41.55452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266981 0.003424 -0.011023 -0.110943 -0.079131 0.431232 0.235019 0.055374 0.052078 -0.410501 -0.367010 -0.797748 -0.334080 -0.327860 -0.219925 -0.220027 -0.493149 0.237911 0.254225 0.210731 0.241269 0.241350 0.263180 0.254981 0.234588 0.234053 0.234796 0.219557 0.234608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.266981 0.003424 -0.011023 -0.110943 -0.079131 0.431232 0.235019 0.055374 0.052078 -0.172590 -0.112785 -0.104398 -0.070900 -0.072879 0.014663 0.014026 0.195812 0.00000 -5.70034971e-01 2.88601268e-01 7.86130586e-04 2.89674727e+02 -8.22903401e+00 2.03334642e+02 -1.48039739e-02 -1.16054482e-03 7.23818410e+01 -12.7358 0.0003 0.0009 0.0009 3.3870 4.9135 7.7278 74.4345 98.4563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5820 74.4324 98.4537 116.8700 141.0408 156.1189 218.6128 233.1410 247.0574 263.9730 306.2913 339.8758 350.9742 416.9436 426.1479 446.1653 482.1006 493.9157 499.7720 574.9608 592.8750 599.2556 618.4072 623.6623 669.2139 715.1006 764.0738 774.5708 783.0975 812.6703 843.0758 882.3977 897.5524 933.5065 945.5904 962.2934 973.5559 997.4191 1000.7295 1024.8026 1050.2373 1080.1705 1110.3405 1121.8800 1147.4184 1156.8416 1173.8445 1222.5392 1256.6745 1262.4511 1273.3803 1281.2377 1315.6846 1373.6849 1391.2442 1402.9457 1406.7786 1440.2348 1450.7478 1453.3262 1454.7288 1460.1058 1468.0101 1478.2117 1489.8427 1529.5491 1574.9877 1587.7293 1622.8213 2982.9540 2996.6566 3065.2435 3085.3523 3107.5292 3117.4536 3132.1116 3132.6924 3144.5128 3159.5388 3165.5598 3170.1450 3.0392 4.3308 4.3491 2.8907 1.1606 4.3773 1.1605 3.1353 4.2937 4.4772 3.7555 4.0721 4.8521 5.0438 5.7468 5.2155 3.7574 6.5494 3.4579 5.4937 3.7567 8.1167 4.9058 5.5454 8.7309 5.9105 3.9037 1.3219 6.1079 3.5433 1.4762 1.7384 6.3945 7.2855 1.3698 2.1180 1.3447 1.3233 2.1660 3.8220 1.5231 2.0055 1.2423 1.6038 1.3654 1.2343 1.8110 2.0959 2.3000 4.1452 2.8158 3.1527 4.2658 2.2028 3.3957 1.4649 3.8198 1.4050 1.0531 1.0656 1.0458 2.0974 2.7830 1.4213 6.7600 6.9351 7.3307 5.3320 6.5621 1.0359 1.0279 1.0968 1.1007 1.1045 1.1059 1.0857 1.0893 1.0889 1.0961 1.0942 1.1007 0.0003 0.0141 0.0248 0.0233 0.0136 0.0629 0.0327 0.1004 0.1544 0.1838 0.2076 0.2771 0.3521 0.5166 0.6149 0.6117 0.5145 0.9414 0.5089 1.0700 0.7780 1.7173 1.1054 1.2708 2.3038 1.7808 1.3428 0.4673 2.2069 1.3788 0.6182 0.7975 3.0351 3.7406 0.7216 1.1556 0.7509 0.7756 1.2780 2.3649 0.9898 1.3787 0.9023 1.1893 1.0591 0.9732 1.4702 1.8456 2.1400 3.8925 2.6901 3.0492 4.3506 2.4490 3.8725 1.6988 4.4539 1.7171 1.3058 1.3261 1.3039 2.6346 3.5337 1.8298 8.8406 9.5593 10.7140 7.9193 10.1821 5.4309 5.4384 6.0715 6.1735 6.2842 6.3325 6.2755 6.2987 6.3436 6.4470 6.4602 6.5175 6.2417 1.0744 4.7122 0.2361 0.7769 0.3636 0.0398 5.2670 1.3240 0.0102 5.7403 0.9078 0.8367 3.2286 5.7075 0.5953 1.0495 2.6427 0.1492 0.0836 3.4880 5.0617 12.2652 3.1467 4.2588 12.1454 1.8070 97.6555 1.5649 1.6800 42.7382 0.0951 2.2156 19.6520 0.5550 1.5200 2.0211 0.0235 9.0420 31.9733 6.7883 83.1797 0.1594 15.6352 0.7323 10.5594 35.5260 8.4098 42.5476 54.8231 19.2989 19.0644 29.0293 32.5072 25.4166 22.2971 8.7387 30.6970 11.7633 40.5262 13.3451 31.8765 90.5872 36.3638 2.9468 11.9968 46.9174 10.1950 2.1883 39.1374 54.1752 15.7866 20.6804 30.3317 42.2884 4.6067 19.9462 4.5998 16.2888 12.4478 32.2937 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.03 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