Gaussian 09 GINC-KIMIK2073 CBGUSER 000298189 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16069.inp" -scrdir="/scratch/" chk=000298189.chk nprocshared=4 mem=3GB #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 000298189 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 2 6 22 5 8 31 32 5 9 10 12 7 11 8 18 13 15 19 16 20 14 21 23 24 25 14 26 27 17 28 17 29 30 1.3689 1.4293 1.0256 1.3066 1.4133 1.0087 1.0081 1.4877 1.404 1.4029 1.4996 1.4088 1.4073 1.4081 1.0827 1.4122 1.3967 1.0882 1.3978 1.0901 1.3945 1.0886 1.1001 1.0981 1.0995 1.3945 1.0836 1.0914 1.3993 1.0886 1.3982 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 8 8 31 5 5 9 2 2 4 1 1 7 6 6 8 3 3 7 4 4 15 4 4 16 6 6 14 5 5 5 23 23 24 8 8 14 11 11 13 9 9 17 10 10 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 22 22 5 31 32 32 9 10 10 4 12 12 7 11 11 8 18 18 7 13 13 15 19 19 16 20 20 14 21 21 23 24 25 24 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 117.3762 120.4452 116.9088 121.3704 116.9149 117.1167 112.7086 119.696 120.2509 120.0521 115.8763 127.2643 116.8591 116.3619 122.5012 121.0622 118.6077 121.1504 120.2391 119.4729 119.6658 120.7763 119.7738 120.0887 120.1348 119.7909 119.8325 120.3739 119.0012 120.2065 120.7922 111.9379 111.7649 111.4196 106.8592 106.2385 108.3334 119.0691 120.6471 120.2755 121.4815 119.1997 119.3187 120.2193 119.844 119.9364 120.2031 119.7773 120.0193 119.9583 119.9957 120.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 22 2 2 22 22 1 1 31 31 32 32 9 9 10 10 5 5 10 10 5 5 9 9 2 2 2 4 4 4 1 1 11 11 1 1 7 7 6 6 18 18 3 3 7 7 4 4 19 19 4 4 20 20 6 6 21 21 8 8 26 26 9 9 28 28 10 10 29 29 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 2 2 6 6 6 6 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 5 7 11 7 11 4 12 7 13 7 13 2 12 2 12 15 19 15 19 16 20 16 20 23 24 25 23 24 25 8 18 8 18 14 21 14 21 3 13 3 13 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 11 27 11 27 16 30 16 30 15 30 15 30 170.5624 16.9877 -169.2855 13.8295 -14.7691 168.346 176.6059 -3.1722 -161.2057 22.1198 -22.9286 160.3969 123.6854 -56.5125 -56.6672 123.1348 179.2059 -1.3873 -0.4422 178.9646 -179.0943 1.4978 0.5518 -178.8561 175.6398 -64.5275 56.8346 -4.1365 115.6962 -122.9416 -176.9919 3.6147 -0.0588 -179.4522 176.7778 -3.3815 0.0363 179.8771 -176.3348 0.3019 3.0643 179.701 176.1112 -2.8447 -0.5191 -179.4749 0.0108 179.8031 -179.3958 0.3966 -0.2306 179.9925 179.1741 -0.6027 -0.2611 179.8484 179.8991 0.0086 0.4993 -179.6103 179.4591 -0.6505 0.3104 -179.9324 -179.4818 0.2754 -0.1999 -179.957 179.5764 -0.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7590 LenP2D= 24773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00370 0.00818 0.01322 0.01412 0.01514 0.01546 0.01725 0.01749 0.01808 0.01925 0.01957 0.01976 0.01995 0.02044 0.02076 0.02084 0.02092 0.02100 0.02110 0.02111 0.02119 0.02123 0.02134 0.02162 0.02209 0.04776 0.07023 0.07186 0.15652 0.15921 0.15974 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16022 0.16046 0.16088 0.16137 0.16405 0.21972 0.22006 0.22040 0.22249 0.23436 0.23483 0.23898 0.24703 0.25011 0.25050 0.25093 0.26190 0.31600 0.32311 0.33639 0.33813 0.34141 0.34653 0.34813 0.34952 0.34974 0.34980 0.35010 0.35182 0.35586 0.35711 0.36214 0.40797 0.41260 0.41395 0.41642 0.42535 0.43171 0.43627 0.44013 0.44296 0.45061 0.45457 0.45751 0.46033 0.46203 0.46291 0.46503 0.51212 0.54171 0.68711 RFO step: Lambda=-4.56247286D-08. 1 2 3 0.00112114 0.00000149 0.00000000 0.00000141 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.58721 2.67170 1.94143 2.51489 2.64293 1.91823 1.91831 2.80655 2.69122 2.69898 2.87528 2.67962 2.68186 2.68480 2.07704 2.69458 2.66987 2.06982 2.65838 2.06702 2.66461 2.06201 2.07596 2.09682 2.09768 2.66390 2.07181 2.07188 2.66883 2.07123 2.67856 2.07140 2.07048 2.11143 2.11625 2.05543 2.07854 2.10346 2.11431 2.06539 2.12933 2.09778 2.05606 2.03124 2.12814 2.12379 2.05695 2.12008 2.10615 2.10062 2.09466 2.08791 2.10169 2.10265 2.07885 2.11256 2.10275 2.06767 2.11279 2.06213 2.10826 2.06530 2.08690 2.13098 1.95651 1.95192 1.93472 1.87878 1.86049 1.87696 2.08614 2.09312 2.10392 2.12931 2.07694 2.07693 2.10234 2.08608 2.09476 2.10321 2.08750 2.09246 2.07941 2.10161 2.10217 -3.14132 0.01415 3.13007 -0.01282 -0.02493 3.11536 -3.14061 0.00676 3.13965 -0.00241 0.00436 -3.13769 2.90775 -0.23961 -0.22683 2.90900 -3.13724 -0.01782 -0.00251 3.11691 3.13739 -0.00771 0.00252 3.14061 2.99976 -1.17141 0.92309 -0.13575 1.97626 -2.21242 3.14072 -0.00207 0.00042 3.14081 -3.14117 -0.00469 -0.00091 3.13556 -3.14158 0.00047 0.00121 -3.13992 3.14119 0.00042 -0.00086 3.14155 -0.00051 3.13690 -3.12036 0.01704 0.00048 3.13567 -3.13752 -0.00232 0.00052 3.14064 -3.13582 0.00430 0.00037 -3.13975 3.14113 0.00101 0.00354 -3.13750 -3.13384 0.00830 -0.00353 3.13752 -3.13871 0.00234 -0.00009 0.00005 0.00002 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-0.00002 0.00040 -0.00002 -0.00017 -0.00014 -0.00021 -0.00019 -0.00088 -0.00046 -0.00082 -0.00041 0.00001 -0.00008 -0.00004 -0.00013 -0.00006 -0.00012 0.00000 -0.00006 -0.00167 -0.00159 -0.00138 -0.00211 -0.00203 -0.00182 -0.00026 -0.00029 -0.00009 -0.00012 0.00022 0.00027 0.00004 0.00009 0.00010 0.00007 0.00013 0.00010 -0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00008 0.00013 0.00017 0.00004 0.00003 0.00011 0.00009 0.00003 0.00000 -0.00003 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00007 0.00006 0.00002 -0.00007 0.00004 0.00003 0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00006 0.00005 0.00008 0.00011 -0.00019 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 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0.00006 0.00002 0.00000 0.00001 0.00003 0.00000 0.00010 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00000 0.00001 0.00018 -0.00018 0.00013 0.00003 0.00002 -0.00005 -0.00020 0.00017 0.00003 0.00008 0.00014 -0.00022 -0.00003 -0.00003 0.00006 -0.00006 0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00013 -0.00004 0.00035 0.00012 -0.00033 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00012 -0.00074 -0.00097 -0.00137 -0.00014 -0.00054 0.00058 0.00017 -0.00003 -0.00019 -0.00007 -0.00023 -0.00041 0.00000 -0.00055 -0.00014 -0.00005 -0.00008 0.00008 0.00006 0.00003 0.00006 -0.00010 -0.00007 -0.00317 -0.00314 -0.00290 -0.00360 -0.00356 -0.00333 -0.00043 -0.00050 -0.00004 -0.00011 0.00033 0.00045 -0.00008 0.00004 -0.00002 0.00014 0.00005 0.00020 0.00005 0.00005 -0.00011 -0.00011 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00008 0.00001 0.00006 0.00011 0.00007 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00003 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 0.00002 -0.00001 -0.00004 2.58695 2.67187 1.94150 2.51484 2.64297 1.91826 1.91833 2.80652 2.69119 2.69901 2.87519 2.67963 2.68179 2.68483 2.07702 2.69457 2.66992 2.06984 2.65838 2.06703 2.66464 2.06201 2.07606 2.09678 2.09768 2.66393 2.07180 2.07188 2.66882 2.07124 2.67862 2.07141 2.07047 2.11144 2.11643 2.05524 2.07867 2.10349 2.11433 2.06534 2.12913 2.09795 2.05609 2.03132 2.12828 2.12357 2.05692 2.12005 2.10621 2.10056 2.09471 2.08791 2.10168 2.10264 2.07887 2.11255 2.10272 2.06771 2.11277 2.06214 2.10827 2.06528 2.08692 2.13097 1.95638 1.95188 1.93507 1.87890 1.86016 1.87698 2.08613 2.09314 2.10391 2.12931 2.07695 2.07693 2.10234 2.08604 2.09480 2.10323 2.08750 2.09244 2.07939 2.10164 2.10215 -3.14120 0.01342 3.12910 -0.01419 -0.02507 3.11482 -3.14003 0.00694 3.13961 -0.00261 0.00429 -3.13793 2.90734 -0.23961 -0.22737 2.90886 -3.13729 -0.01790 -0.00243 3.11697 3.13742 -0.00766 0.00243 3.14054 2.99659 -1.17455 0.92018 -0.13934 1.97270 -2.21575 3.14029 -0.00258 0.00038 3.14070 -3.14084 -0.00424 -0.00100 3.13560 3.14159 0.00061 0.00126 -3.13971 3.14124 0.00046 -0.00097 3.14144 -0.00051 3.13690 -3.12034 0.01708 0.00051 3.13576 -3.13751 -0.00226 0.00063 3.14071 -3.13583 0.00424 0.00035 -3.13972 3.14112 0.00105 0.00348 -3.13753 -3.13391 0.00826 -0.00348 3.13753 -3.13871 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000012 0.006763 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266900e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 2 6 22 5 8 31 32 5 9 10 12 7 11 8 18 13 15 19 16 20 14 21 23 24 25 14 26 27 17 28 17 29 30 1.3691 1.4138 1.0274 1.3308 1.3986 1.0151 1.0151 1.4852 1.4241 1.4282 1.5215 1.418 1.4192 1.4207 1.0991 1.4259 1.4128 1.0953 1.4068 1.0938 1.4101 1.0912 1.0986 1.1096 1.11 1.4097 1.0964 1.0964 1.4123 1.096 1.4174 1.0961 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 8 8 31 5 5 9 2 2 4 1 1 7 6 6 8 3 3 7 4 4 15 4 4 16 6 6 14 5 5 5 23 23 24 8 8 14 11 11 13 9 9 17 10 10 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 22 22 5 31 32 32 9 10 10 4 12 12 7 11 11 8 18 18 7 13 13 15 19 19 16 20 20 14 21 21 23 24 25 24 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 120.9759 121.2523 117.7672 119.0914 120.5195 121.1413 118.3382 122.0014 120.194 117.8034 116.3812 121.9336 121.6843 117.8547 121.4718 120.6734 120.3566 120.0151 119.6283 120.418 120.4728 119.1092 121.0407 120.4788 118.4687 121.0539 118.1516 120.7942 118.3327 119.5705 122.096 112.0997 111.837 110.8512 107.6461 106.5983 107.5419 119.5272 119.9269 120.5458 122.0007 118.9997 118.9995 120.4552 119.5234 120.021 120.5052 119.6049 119.8889 119.1412 120.4132 120.4456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 22 2 2 22 22 1 1 31 31 32 32 9 9 10 10 5 5 10 10 5 5 9 9 2 2 2 4 4 4 1 1 11 11 1 1 7 7 6 6 18 18 3 3 7 7 4 4 19 19 4 4 20 20 6 6 21 21 8 8 26 26 9 9 28 28 10 10 29 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 2 2 6 6 6 6 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 5 7 11 7 11 4 12 7 13 7 13 2 12 2 12 15 19 15 19 16 20 16 20 23 24 25 23 24 25 8 18 8 18 14 21 14 21 3 13 3 13 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 11 27 11 27 16 30 16 30 15 30 15 -179.9844 0.811 179.3399 -0.7347 -1.4285 178.4968 -179.9435 0.3875 179.8885 -0.1382 0.2501 -179.7766 166.6017 -13.7284 -12.9962 166.6737 -179.7508 -1.0211 -0.1438 178.5859 179.759 -0.442 0.1446 179.9435 171.8737 -67.1169 52.8889 -7.7777 113.2316 -126.7626 179.9502 -0.1188 0.0242 179.9552 -179.9756 -0.2688 -0.0523 179.6545 180.0008 0.0272 0.0696 -179.904 179.9771 0.024 -0.0493 179.9977 -0.0289 179.7311 -178.7836 0.9765 0.0273 179.6608 -179.7664 -0.1328 0.0299 179.9454 -179.6691 0.2464 0.0209 -179.8946 179.9737 0.0581 0.2028 -179.7657 -179.556 0.4754 -0.2022 179.7664 -179.8347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.368864 0.000000 4.848339 6.057229 0.000000 3.660843 2.370045 8.415925 0.000000 2.333026 1.306571 7.154013 1.487720 0.000000 1.429328 2.390844 3.714590 4.749220 3.601804 0.000000 2.411640 3.645819 2.436868 6.005148 4.724398 1.408810 0.000000 3.703517 4.808771 1.413303 7.163940 5.984223 2.422198 1.408070 0.000000 4.694467 3.470088 9.332902 1.404004 2.500817 5.769020 6.965376 8.125138 0.000000 4.280257 2.988045 8.898296 1.402869 2.506839 5.190399 6.529973 7.573193 2.431462 0.000000 2.486987 2.829906 4.221156 4.931192 4.134506 1.407302 2.451771 2.809299 5.961065 5.100109 0.000000 2.927986 2.515673 7.504856 2.545187 1.499590 4.342149 5.148723 6.525941 3.108170 3.644025 5.211562 0.000000 4.232483 5.049171 2.442859 7.294795 6.327892 2.805352 2.451955 1.412236 8.272386 7.519479 2.433183 7.143043 0.000000 3.742575 4.221217 3.709538 6.291936 5.525168 2.414124 2.810316 2.419266 7.283078 6.387810 1.394484 6.563459 1.394528 0.000000 5.960200 4.660870 10.566766 2.422737 3.782602 6.952270 8.214540 9.310288 1.396725 2.800142 6.957480 4.423437 9.323896 8.226847 0.000000 5.642438 4.316894 10.188269 2.422920 3.787529 6.483832 7.851881 8.836480 2.800496 1.397831 6.240647 4.814004 8.667580 7.451254 2.422166 0.000000 6.360324 5.004615 10.957544 2.798219 4.285859 7.263267 8.607714 9.631816 2.424096 2.423881 7.082417 5.131304 9.505091 8.305400 1.399295 1.398170 0.000000 2.628417 3.975893 2.665685 6.244071 4.840458 2.176006 1.082690 2.165731 7.144794 6.903295 3.436376 4.939676 3.431862 3.892964 8.466930 8.266436 8.965099 0.000000 4.736606 3.699455 9.206121 2.164994 2.709495 5.835510 6.898096 8.091502 1.088161 3.417704 6.193483 2.944346 8.363573 7.496858 2.158932 3.888605 3.410509 6.965722 0.000000 3.974451 2.851777 8.402371 2.162804 2.716090 4.769299 6.090104 7.072305 3.417907 1.090056 4.626826 3.882329 6.983741 5.866832 3.890114 2.164037 3.413538 6.514021 4.316434 0.000000 2.736566 2.524172 5.309593 4.249947 3.748504 2.169605 3.435820 3.897917 5.284058 4.252836 1.088627 5.037857 3.419910 2.164249 6.146082 5.291528 6.152936 4.334911 5.660752 3.814452 0.000000 1.025555 2.085245 4.880760 4.063662 2.595725 2.102748 2.557882 3.959642 4.949983 4.875875 3.375162 2.628205 4.765994 4.514277 6.298649 6.242005 6.850475 2.335821 4.806517 4.665452 3.734200 0.000000 3.994393 3.396703 8.603581 2.602239 2.165991 5.404761 6.247737 7.621626 2.826145 3.673850 6.188004 1.100060 8.205171 7.561504 3.981157 4.619215 4.745821 6.027650 2.660357 4.104743 5.900039 3.726192 0.000000 3.054364 2.913393 7.215298 3.259807 2.162388 4.361440 4.979637 6.351181 3.538959 4.508511 5.352823 1.098141 7.078108 6.633037 4.904613 5.642187 5.806675 4.653175 3.044942 4.805857 5.321372 2.512684 1.765432 0.000000 2.918987 2.865753 7.266991 3.302767 2.159137 4.324210 4.974275 6.366614 4.078956 4.131048 5.320078 1.099479 7.088986 6.625492 5.331161 5.371188 5.876602 4.653023 4.020715 4.111115 5.269209 2.492904 1.759381 1.781663 0.000000 5.316052 6.109771 2.681012 8.320314 7.395312 3.888924 3.434829 2.174589 9.281846 8.494477 3.411711 8.225386 1.083627 2.154686 10.294082 9.595127 10.440221 4.329052 9.378218 7.938936 4.310462 5.831361 9.287073 8.142591 8.165705 0.000000 4.630417 4.881159 4.589382 6.723107 6.161227 3.402357 3.901726 3.408395 7.683512 6.658570 2.149595 7.332068 2.150916 1.091412 8.484770 7.575115 8.439739 4.984368 7.986400 6.134651 2.484293 5.477615 8.274325 7.463005 7.455598 2.475348 0.000000 6.815227 5.561425 11.335503 3.409524 4.655264 7.801980 9.019864 10.113938 2.156207 3.888736 7.830400 5.125890 10.146005 9.072912 1.088611 3.408277 2.159504 9.234112 2.484769 4.978680 7.044704 7.078156 4.586472 5.455927 6.091660 11.103722 9.322918 0.000000 6.314906 5.042765 10.700696 3.409215 4.661443 7.047461 8.425000 9.326674 3.889310 2.156662 6.669661 5.716362 9.051694 7.790257 3.409217 1.088821 2.159549 8.904103 4.977404 2.489773 5.678321 6.987204 5.548066 6.602031 6.152369 9.927846 7.806139 4.307820 0.000000 7.430065 6.069075 11.977296 3.886381 5.374008 8.290648 9.649768 10.636261 3.409179 3.409539 8.028047 6.186747 10.441703 9.200613 2.159765 2.159285 1.088163 10.034945 4.307990 4.312295 7.056602 7.936448 5.733357 6.849997 6.924373 11.344999 9.251794 2.486568 2.487731 0.000000 5.705106 6.868833 1.008695 9.230826 8.016299 4.485821 3.311592 2.074976 10.182026 9.623616 4.770953 8.437518 2.620876 4.001396 11.378521 10.885525 11.702629 3.632988 10.101308 9.072453 5.845153 5.816129 9.537461 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3.196210 4.855492 5.259765 2.370944 1.782419 0.000000 2.724568 2.793788 6.870481 3.393345 2.179361 4.044430 4.622724 6.024719 3.939058 4.533814 5.113935 1.110042 6.788424 6.387301 5.308718 5.758502 6.092804 4.247096 3.633225 4.663704 5.139209 2.151845 1.770791 1.790488 0.000000 5.340660 6.183436 2.694251 8.476594 7.481233 3.927458 3.449570 2.189762 9.845129 8.273939 3.456282 8.135810 1.096355 2.181768 10.858989 9.454432 10.694431 4.359722 10.229432 7.311580 4.366617 5.869067 9.216533 8.073759 7.868521 0.000000 4.630195 4.931165 4.613132 6.894325 6.250493 3.422650 3.908225 3.439317 8.294224 6.370957 2.165479 7.297629 2.165141 1.096391 9.095464 7.381710 8.703305 5.007343 8.888399 5.337564 2.521608 5.496334 8.294115 7.416865 7.259169 2.498449 0.000000 7.024692 5.824328 11.889038 3.456512 4.716180 8.239268 9.444831 10.693772 2.173380 3.915354 8.444623 5.092683 10.852798 9.810615 1.096048 3.436602 2.178253 9.522181 2.475119 5.009081 7.679599 7.197301 4.416403 5.622623 5.947843 11.889522 10.166639 0.000000 6.182873 4.852259 10.434679 3.456417 4.693611 6.792738 8.204747 9.057785 3.914830 2.168877 6.271546 6.045058 8.669994 7.347505 3.434988 1.096140 2.181541 8.761579 5.009693 2.508291 5.224531 6.916091 6.112571 6.726603 6.652769 9.520284 7.289536 4.345730 0.000000 7.497814 6.139312 12.172201 3.958663 5.443683 8.432099 9.795468 10.848647 3.446211 3.445193 8.218773 6.388527 10.682092 9.442843 2.182121 2.187108 1.095649 10.140110 4.334217 4.355116 7.251954 7.983461 6.033981 7.032139 7.159033 11.618359 9.533609 2.515327 2.518856 0.000000 5.781027 6.976468 1.015086 9.370684 8.107115 4.562437 3.367969 2.104361 10.627581 9.517208 4.853901 8.318147 2.660911 4.060209 11.827863 10.836761 11.933226 3.695932 10.773787 8.692690 5.933172 5.890498 9.396207 8.093515 7.860473 2.470227 4.769286 12.776922 11.106065 12.947439 0.000000 4.987771 6.316622 1.015127 8.653125 7.266065 4.076346 2.666795 2.110672 9.793805 9.046102 4.861409 7.193716 3.377214 4.555880 11.088404 10.428924 11.385226 2.469373 9.786308 8.364981 5.935234 4.815242 8.232419 6.897772 6.656980 3.706821 5.508134 11.962697 10.859442 12.446477 1.743310 0.000000 1.3714594 0.1775723 0.1577689 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7569 LenP2D= 24681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.460568554936 -705.551382379708 -0.090813824772 -705.704300221039 -0.152917841331 -705.274819215880 0.429481005159 -705.709244978011 -0.434425762131 -705.761568616751 -0.052323638739 -705.761878517131 -0.000309900380 -705.762024239745 -0.000145722614 -705.762033600860 -0.000009361115 -705.761879633149 0.000153967711 -705.761879431959 0.000000201190 -705.761879974695 -0.000000542736 -705.761880347905 -0.000000373211 -705.761880400646 -0.000000052740 -705.761880403252 -0.000000002606 -705.761880403415 -0.000000000162 -705.761880403437 -0.000000000022 -705.761880403 17 7.027885138708e+02 -3.755845704027e+03 1.290064195776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35857267e-01 -1.12894143e+00 4.62284565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 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 1 1 1 0.005270339 0.005642865 -0.011147757 0.002640001 0.011169066 0.006313927 -0.005531926 0.004604610 0.004389810 0.013427823 -0.005187339 0.000507337 -0.012887805 0.003902337 -0.002520797 -0.007265545 -0.015557592 0.009597914 -0.000325500 0.011014777 -0.002191504 0.014801749 -0.009240543 -0.004207536 -0.002591465 -0.004766935 -0.000661959 0.004085900 0.005316266 0.003995792 -0.014582478 0.002791304 0.000832354 -0.000118307 -0.009359408 0.001783786 0.002277365 -0.000595291 -0.000276074 0.001018853 0.008671871 -0.001542670 -0.006844269 -0.003655020 -0.007680490 -0.001153854 0.008428498 0.006011264 -0.009475557 0.005249987 -0.001567850 0.000044566 -0.009889384 0.001880434 0.001262418 -0.004328456 -0.003085234 0.002890578 -0.000250195 0.001851450 -0.002839591 -0.001294440 0.000309258 0.000989395 -0.003535578 0.002603966 -0.000922070 0.002282970 -0.000978993 0.004781460 -0.005920421 -0.004017313 0.005047339 -0.002136298 0.004375995 0.007804204 0.003052211 -0.001556806 -0.000358526 0.003106174 -0.000515234 -0.003349301 -0.001111240 -0.003748088 -0.001293656 0.003821215 0.002900478 -0.004606182 0.002582363 -0.000584670 0.008770570 0.007480653 -0.003162325 -0.000966528 -0.012289028 0.002091534 0.015557592 0.005824014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.776357782620 -705.776376898679 -0.000019116059 -705.776376912416 -0.000000013737 -705.776376929165 -0.000000016749 -705.776376960339 -0.000000031174 -705.776376962388 -0.000000002050 -705.776376962455 -0.000000000066 -705.776376962459 -0.000000000004 -705.776376962 8 7.021316837792e+02 -3.740874992124e+03 1.282923437450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.050857 -14.025673 -14.002430 -9.945105 -9.940840 -9.937080 -9.912395 -9.906427 -9.900225 -9.899879 -9.898328 -9.897801 -9.893816 -9.892502 -9.892351 -9.885073 -9.878520 -0.932497 -0.834354 -0.794240 -0.764614 -0.735466 -0.687507 -0.667737 -0.658929 -0.653433 -0.641692 -0.575124 -0.558257 -0.538324 -0.531472 -0.514117 -0.491607 -0.466783 -0.460494 -0.434932 -0.427013 -0.410866 -0.398661 -0.395829 -0.385846 -0.380643 -0.373002 -0.368732 -0.363843 -0.358018 -0.342975 -0.326294 -0.316905 -0.315436 -0.301798 -0.300466 -0.291178 -0.269008 -0.242396 -0.223619 -0.218740 -0.214334 -0.170359 -0.156763 -0.064215 -0.029159 -0.017577 -0.000636 0.019661 0.046382 0.061256 0.095498 0.100906 0.108650 0.109168 0.114115 0.121694 0.129493 0.131894 0.143616 0.145549 0.147156 0.157196 0.163987 0.166539 0.171130 0.191314 0.197900 0.214014 0.219632 0.221447 0.226512 0.233975 0.243110 0.249365 0.258625 0.263018 0.286230 0.287346 0.290266 0.300286 0.309179 0.315995 0.324762 0.331942 0.338790 0.340425 0.345041 0.348718 0.353894 0.362328 0.368098 0.377299 0.381816 0.385454 0.391945 0.398380 0.405063 0.410691 0.414621 0.415697 0.417663 0.425787 0.428406 0.435433 0.436688 0.442176 0.447719 0.457410 0.473554 0.479192 0.488295 0.496498 0.503615 0.520653 0.529794 0.552194 0.591714 0.608051 0.611839 0.614956 0.634238 0.641777 0.650319 0.652272 0.659041 0.673101 0.679874 0.682594 0.712872 0.730545 0.750920 0.793883 0.834547 0.841480 0.868167 0.906271 0.912385 0.932262 0.941915 0.955524 0.967013 0.968399 0.998980 1.008183 1.016614 1.050269 1.058876 1.064757 1.090038 1.100878 1.120040 1.136550 1.141297 1.176994 1.182586 1.201274 1.264010 1.269192 1.297397 1.324375 1.364824 1.408043 1.436696 1.477250 1.494778 1.565782 22.283458 22.317879 22.523686 22.562877 22.564759 22.574967 22.599002 22.629794 22.662124 22.690222 22.695732 22.704171 22.781573 22.791354 31.487902 31.499176 31.572720 22.045345 22.045958 22.047205 15.958175 15.956791 15.955604 15.954886 15.955597 15.955372 15.955198 15.956167 15.955921 15.956186 15.954509 15.954359 15.955423 15.954966 2.010533 1.843853 1.758714 1.545099 1.643539 1.607872 1.574089 1.573566 1.624307 1.730647 1.589433 1.435400 1.482747 1.567112 1.584861 1.344532 1.288339 1.293547 1.328551 1.285774 1.506450 1.071471 1.342892 1.241266 1.416753 1.485489 1.216627 1.213817 1.187757 1.247227 1.091385 1.063722 1.381475 1.405643 1.446901 1.379078 1.270057 1.198513 1.863115 1.171558 1.236344 1.510388 1.487736 1.610598 1.369186 1.434351 1.585976 1.755295 1.330202 1.279852 1.353351 1.225653 1.449443 1.184892 1.295296 1.739838 1.479486 1.209393 1.165674 1.270479 1.178567 1.385879 1.625897 1.452240 1.342218 1.539606 1.230213 1.318283 1.505998 1.407244 1.182153 1.279259 1.318391 1.374041 1.313575 1.557101 1.364354 1.384738 1.306559 1.262378 1.185237 1.457074 1.390298 1.478357 1.965389 1.426778 1.489067 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0.288764 0.251945 0.239845 0.227506 0.214778 0.215147 0.221485 0.223374 0.226519 0.305308 0.299906 0.00000 8.49900949e-01 -1.32012923e+00 4.63575998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1602 -3.3554 0.1178 3.9924 -73.5380 -83.2119 -109.6036 -5.2605 1.1498 0.7137 15.2465 5.5726 -20.8191 -5.2605 1.1498 0.7137 139.6356 1.2823 -2.6049 8.7945 -23.9404 -7.0967 -5.7701 -1.4982 0.6606 -7.5134 -5850.9632 -1030.1811 -140.4529 -185.1530 51.7555 -56.7244 0.3106 -11.2218 -4.9497 -1246.8102 -1479.5042 -226.3514 9.9414 -6.2696 -2.4132 0 -705.776377 8.639E-9 2.495E-5 11.3354095,4.1431078,-15.4785173,-3.9110429,0.8548118,0.5306399 C01 [X(C14H15N3)] 0.8499009 -1.3201292 0.0463576 @ -0.000153606 0.000035310 -0.000019167 0.000049727 -0.000063356 0.000030474 0.000001721 0.000003840 -0.000022136 -0.000028167 -0.000001876 -0.000025798 0.000047470 0.000004054 -0.000005781 0.000066538 0.000059466 0.000015300 -0.000008679 -0.000024984 0.000000623 -0.000025524 0.000026220 -0.000003001 0.000041619 -0.000015315 0.000003767 0.000000597 0.000002978 0.000001722 -0.000023959 -0.000036482 -0.000014685 0.000014570 0.000049625 -0.000000689 0.000012238 -0.000005833 0.000003348 0.000003125 0.000018234 -0.000001444 -0.000021269 0.000022232 0.000004088 0.000013696 0.000005325 0.000006916 -0.000022254 -0.000019729 -0.000006780 0.000003461 0.000005611 0.000006383 0.000000187 -0.000007365 0.000005526 0.000000124 -0.000000031 -0.000002010 -0.000000770 0.000003633 0.000002977 0.000025602 -0.000020827 -0.000001534 -0.000008393 -0.000011925 0.000018432 -0.000002829 0.000001471 -0.000004096 -0.000000236 -0.000022387 -0.000001776 -0.000001062 0.000004287 -0.000000986 -0.000001929 0.000002375 -0.000002357 -0.000000450 -0.000010397 -0.000000628 -0.000002637 0.000000447 -0.000002414 -0.000000379 -0.000000682 -0.000000921 0.000015706 0.000007554 0.000006157 0.000005762 -0.000011476 0.000010489 210.16989999999993 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000298189 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16786.inp" -scrdir="/scratch/" chk=000298189-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298189 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000025 0.012447 0.002491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.339039e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.0435049932 200 468 200 60 60 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.369091 0.000000 4.872069 6.119683 0.000000 3.666266 2.394423 8.505796 0.000000 2.327499 1.330824 7.198002 1.485160 0.000000 1.413804 2.421920 3.741646 4.814821 3.628988 0.000000 2.425475 3.691417 2.446748 6.066936 4.752173 1.417995 0.000000 3.735123 4.882694 1.398579 7.276750 6.047124 2.462818 1.420735 0.000000 4.860142 3.700956 9.728923 1.424134 2.544714 6.107259 7.283375 8.553144 0.000000 4.172042 2.808581 8.744306 1.428241 2.525702 5.011287 6.386882 7.419101 2.442440 0.000000 2.471428 2.859644 4.258576 5.044516 4.190272 1.419179 2.465359 2.859997 6.430870 4.838313 0.000000 2.802897 2.495644 7.338514 2.625748 1.521535 4.214602 4.988360 6.392789 3.054938 3.914935 5.144800 0.000000 4.244319 5.109444 2.451921 7.428722 6.397494 2.831120 2.454128 1.425909 8.786450 7.300011 2.466197 7.040275 0.000000 3.738544 4.267524 3.731343 6.434472 5.597430 2.429349 2.811841 2.449832 7.826149 6.125726 1.410050 6.494907 1.409676 0.000000 6.112399 4.855613 10.962462 2.469670 3.839613 7.271190 8.522062 9.732853 1.412831 2.819340 7.405930 4.463223 9.833231 8.761152 0.000000 5.576011 4.210667 10.094239 2.468135 3.822172 6.374038 7.765106 8.748671 2.818711 1.406755 6.071210 5.085370 8.527592 7.279393 2.439936 0.000000 6.421852 5.070332 11.137301 2.863018 4.348050 7.395880 8.743171 9.830282 2.452215 2.452025 7.263318 5.318815 9.729253 8.532658 1.412285 1.417432 0.000000 2.645249 4.012746 2.683946 6.265730 4.839649 2.185871 1.099121 2.184154 7.353893 6.805612 3.459018 4.730787 3.450963 3.910955 8.673980 8.209127 9.060435 0.000000 5.028203 4.076953 9.832049 2.193222 2.784737 6.373891 7.411335 8.752054 1.095303 3.445599 6.907070 2.714802 9.147824 8.313952 2.161269 3.913556 3.432160 7.322424 0.000000 3.721118 2.452674 7.976443 2.170361 2.710126 4.304624 5.709112 6.618119 3.428053 1.093822 3.928506 4.209104 6.374952 5.150240 3.913097 2.179665 3.447489 6.262628 4.345816 0.000000 2.707990 2.533218 5.349599 4.373147 3.804760 2.175577 3.448331 3.951038 5.774666 3.944589 1.091169 5.009644 3.461816 2.194068 6.614896 5.093286 6.339413 4.351722 6.385124 2.977733 0.000000 1.027360 2.095074 4.912024 4.038361 2.565030 2.099447 2.578239 3.995180 5.034354 4.811895 3.380230 2.427963 4.790314 4.527924 6.383414 6.204179 6.889980 2.347448 4.981564 4.526045 3.725658 0.000000 3.878976 3.398626 8.411191 2.730351 2.186224 5.291929 6.076327 7.482490 2.633644 4.123722 6.160877 1.098553 8.120570 7.532111 3.969279 5.076825 5.026031 5.781712 2.008511 4.654444 5.930121 3.510611 0.000000 2.915061 2.896856 7.106816 3.324532 2.191397 4.243627 4.853462 6.250762 3.670655 4.600272 5.276717 1.109588 6.993114 6.563391 5.065399 5.769320 5.973511 4.493319 3.196209 4.855491 5.259764 2.370943 1.782418 0.000000 2.724567 2.793787 6.870480 3.393345 2.179361 4.044429 4.622724 6.024719 3.939059 4.533815 5.113936 1.110042 6.788424 6.387302 5.308718 5.758502 6.092805 4.247096 3.633224 4.663705 5.139209 2.151845 1.770791 1.790488 0.000000 5.340661 6.183437 2.694251 8.476595 7.481234 3.927458 3.449570 2.189763 9.845130 8.273940 3.456282 8.135810 1.096355 2.181768 10.858988 9.454432 10.694431 4.359721 10.229432 7.311580 4.366617 5.869067 9.216533 8.073760 7.868521 0.000000 4.630195 4.931165 4.613132 6.894325 6.250494 3.422650 3.908225 3.439317 8.294224 6.370958 2.165479 7.297629 2.165142 1.096391 9.095464 7.381710 8.703304 5.007343 8.888399 5.337564 2.521608 5.496334 8.294115 7.416865 7.259170 2.498449 0.000000 7.024692 5.824328 11.889037 3.456512 4.716180 8.239267 9.444831 10.693772 2.173379 3.915353 8.444623 5.092682 10.852798 9.810616 1.096048 3.436603 2.178254 9.522181 2.475119 5.009081 7.679599 7.197301 4.416402 5.622622 5.947843 11.889523 10.166639 0.000000 6.182873 4.852259 10.434679 3.456417 4.693611 6.792738 8.204746 9.057784 3.914831 2.168877 6.271546 6.045058 8.669993 7.347505 3.434989 1.096140 2.181541 8.761579 5.009693 2.508290 5.224531 6.916090 6.112571 6.726602 6.652769 9.520284 7.289535 4.345731 0.000000 7.497814 6.139313 12.172201 3.958663 5.443683 8.432099 9.795468 10.848647 3.446212 3.445193 8.218774 6.388527 10.682092 9.442843 2.182122 2.187108 1.095649 10.140110 4.334218 4.355117 7.251955 7.983461 6.033981 7.032139 7.159034 11.618359 9.533609 2.515327 2.518856 0.000000 5.781027 6.976468 1.015086 9.370684 8.107115 4.562437 3.367970 2.104362 10.627581 9.517208 4.853901 8.318148 2.660911 4.060209 11.827863 10.836761 11.933226 3.695932 10.773787 8.692690 5.933172 5.890498 9.396207 8.093515 7.860473 2.470227 4.769286 12.776922 11.106065 12.947440 0.000000 4.987771 6.316622 1.015126 8.653125 7.266065 4.076346 2.666796 2.110672 9.793806 9.046102 4.861409 7.193716 3.377214 4.555880 11.088404 10.428924 11.385226 2.469373 9.786308 8.364981 5.935234 4.815242 8.232419 6.897772 6.656980 3.706821 5.508134 11.962697 10.859441 12.446478 1.743310 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:12,17,15,16,14,9,10,13,11,7,5,4,8,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s2s4;s1;s6;s3s7;s4;s4;s6;s5;s8;s11s13;s9;s10;s15s16;s7;s9;s10;s11;s1;s12;s12;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3714593 0.1775723 0.1577689 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= 8778 NPrTT= 44953 LenC2= 7569 LenP2D= 24681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.481778767246 -705.547919482054 -0.066140714809 -705.680859711687 -0.132940229633 -705.239786218233 0.441073493454 -705.731174940853 -0.491388722620 -705.774937619629 -0.043762678776 -705.776317635297 -0.001380015668 -705.776419318538 -0.000101683241 -705.776452228098 -0.000032909561 -705.776456351352 -0.000004123253 -705.776377222325 0.000079129027 -705.776377129331 0.000000092994 -705.776377404372 -0.000000275041 -705.776377608058 -0.000000203686 -705.776377634330 -0.000000026272 -705.776377634982 -0.000000000651 -705.776377635044 -0.000000000063 -705.776377635055 -0.000000000011 -705.776377635 18 7.021316785336e+02 -3.740875008648e+03 1.282923447486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 1.21D+03 2.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 2.18D+02 3.01D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 6.76D-01 9.42D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 2.54D-04 1.19D-03. 68 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 4.07D-08 1.90D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 6.13D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.25D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.455 -2.607 182.023 -3.748 -2.458 75.033 685.276 -1.143 372.242 -11.056 -7.949 114.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.200S 2018-04-20T21:00:09.000+02:00 -14.05086 -14.02567 -14.00243 -9.94511 -9.94084 -9.93708 -9.91240 -9.90643 -9.90022 -9.89988 -9.89833 -9.89780 -9.89382 -9.89250 -9.89235 -9.88507 -9.87852 -0.93250 -0.83435 -0.79424 -0.76461 -0.73547 -0.68751 -0.66774 -0.65893 -0.65343 -0.64169 -0.57512 -0.55826 -0.53832 -0.53147 -0.51412 -0.49161 -0.46678 -0.46049 -0.43493 -0.42701 -0.41087 -0.39866 -0.39583 -0.38585 -0.38064 -0.37300 -0.36873 -0.36384 -0.35802 -0.34297 -0.32629 -0.31691 -0.31544 -0.30180 -0.30047 -0.29118 -0.26901 -0.24240 -0.22362 -0.21874 -0.21433 -0.17036 -0.15676 -0.06421 -0.02916 -0.01758 -0.00064 0.01966 0.04638 0.06126 0.09550 0.10091 0.10865 0.10917 0.11411 0.12169 0.12949 0.13189 0.14362 0.14555 0.14716 0.15720 0.16399 0.16654 0.17113 0.19131 0.19790 0.21401 0.21963 0.22145 0.22651 0.23397 0.24311 0.24937 0.25862 0.26302 0.28623 0.28734 0.29026 0.30029 0.30918 0.31600 0.32476 0.33194 0.33879 0.34043 0.34504 0.34872 0.35389 0.36233 0.36810 0.37730 0.38182 0.38545 0.39194 0.39838 0.40506 0.41069 0.41462 0.41570 0.41766 0.42579 0.42841 0.43543 0.43669 0.44218 0.44772 0.45741 0.47355 0.47919 0.48830 0.49650 0.50362 0.52065 0.52980 0.55219 0.59171 0.60805 0.61184 0.61495 0.63424 0.64178 0.65032 0.65227 0.65904 0.67311 0.67987 0.68260 0.71287 0.73054 0.75092 0.79388 0.83455 0.84148 0.86817 0.90627 0.91238 0.93226 0.94191 0.95552 0.96701 0.96840 0.99898 1.00818 1.01661 1.05027 1.05888 1.06476 1.09004 1.10088 1.12004 1.13655 1.14130 1.17699 1.18258 1.20127 1.26401 1.26919 1.29740 1.32438 1.36482 1.40804 1.43670 1.47725 1.49478 1.56578 22.28346 22.31788 22.52369 22.56288 22.56476 22.57497 22.59900 22.62979 22.66212 22.69022 22.69573 22.70417 22.78157 22.79135 31.48790 31.49918 31.57272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N 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 H H H -0.462949 -0.024731 -0.709143 0.336890 0.059919 0.527324 -0.625141 0.555211 -0.379460 -0.362212 -0.429369 -0.810913 -0.466005 -0.147980 -0.242709 -0.229031 -0.243796 0.202126 0.208688 0.264362 0.264343 0.288764 0.251948 0.239847 0.227505 0.214775 0.215145 0.221484 0.223374 0.226518 0.305308 0.299906 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 N N N C C C C C C C C C C C C C C -0.174185 -0.024731 -0.103929 0.336890 0.059919 0.527324 -0.423015 0.555211 -0.170772 -0.097850 -0.165026 -0.091612 -0.251229 0.067165 -0.021224 -0.005656 -0.017278 0.00000 -8.49150520e-01 1.32023570e+00 5.61738885e-02 3.72455345e+02 -2.60745896e+00 1.82023208e+02 -3.74760109e+00 -2.45805620e+00 7.50325065e+01 -8.4486 -0.0007 -0.0004 -0.0002 1.1403 6.1488 25.9588 32.4275 53.9693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9178 32.4169 53.9600 72.3599 118.9292 135.4273 173.7083 218.1831 230.3446 234.1653 304.0778 313.7879 322.1468 355.9029 363.4648 403.3848 417.6077 439.5720 451.3206 503.3679 522.4790 527.9528 576.1586 590.9510 613.0334 616.1775 651.2770 688.7237 695.0351 734.0800 770.6030 775.8973 813.5553 841.5771 843.9715 859.6190 917.4619 933.6685 965.1763 966.1853 975.7389 976.7958 985.8213 996.9912 1020.9288 1026.0374 1031.9090 1068.4190 1086.2597 1095.6949 1144.0608 1167.9555 1171.0564 1191.4836 1224.0623 1300.9516 1313.1796 1324.2746 1346.4498 1379.0884 1390.0914 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