Gaussian 09 GINC-KIMIK2070 CBGUSER 000283300 EM64L-G09RevD.01 30-Mar-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 194.16719999999992 0 1 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8680.inp" -scrdir="/scratch/" chk=000283300.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 000283300 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 14 12 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 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 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 2 0 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 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 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 8 10 3 4 6 5 10 8 11 9 12 7 17 9 14 13 18 19 15 20 21 22 23 16 24 25 26 27 16 28 29 1.4097 1.3134 1.4166 1.4575 1.4155 1.4265 1.4539 1.4184 1.4187 1.3861 1.4947 1.3871 1.0887 1.4177 1.4938 1.4224 1.0879 1.099 1.3814 1.091 1.1001 1.0987 1.1001 1.3798 1.091 1.1 1.0978 1.1 1.4158 1.0886 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 5 2 2 8 3 3 9 2 2 7 6 6 9 1 1 4 5 5 7 1 1 3 4 4 15 5 5 5 21 21 22 8 8 16 7 7 7 25 25 26 11 11 16 13 13 15 1 2 2 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 14 14 14 15 15 15 16 16 16 10 4 6 6 5 10 10 8 11 11 9 12 12 7 17 17 9 14 14 4 13 13 7 18 18 3 19 19 15 20 20 21 22 23 22 23 23 16 24 24 25 26 27 26 27 27 16 28 28 15 29 29 118.7155 118.4721 119.5737 121.9543 119.5553 117.9684 122.4763 118.5245 123.055 118.4205 119.7099 120.4272 119.8628 120.4613 119.175 120.3636 119.9447 121.0637 118.9916 122.023 117.5612 120.4159 120.7551 120.3475 118.8975 124.2965 116.7815 118.922 120.6813 119.0113 120.3073 111.4607 112.6461 111.4637 106.6553 107.6464 106.6546 119.6452 118.6239 121.731 111.2095 112.9543 111.2117 107.0183 107.1201 107.0182 120.4602 120.4378 119.102 120.3769 120.448 119.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 10 10 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 11 11 2 2 8 8 3 3 12 12 3 3 3 9 9 9 2 2 17 17 6 6 14 14 6 6 6 9 9 9 1 1 4 4 4 4 20 20 8 8 24 24 11 11 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 8 8 10 10 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 7 7 7 7 9 9 9 9 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 4 13 3 19 5 10 5 10 8 11 8 11 7 17 7 17 9 12 9 12 1 19 1 19 1 13 1 13 15 20 15 20 7 18 7 18 21 22 23 21 22 23 9 14 9 14 5 18 5 18 25 26 27 25 26 27 16 24 16 24 16 28 16 28 15 29 15 29 13 29 13 29 -0.0004 179.9994 0.0011 179.9983 -179.9992 0.0008 0.0004 -179.9995 -0.0002 179.9996 -179.9998 0.0 0.0 -179.9989 179.9997 0.0008 0.0001 -179.9992 -179.9999 0.0008 -0.0014 -179.9985 179.9987 0.0015 -0.0001 -179.9998 -179.9999 0.0003 179.9997 -0.0004 -0.0004 179.9994 -0.0011 179.9979 179.9982 -0.0028 60.1698 -179.982 -60.1325 -119.8294 0.0187 119.8682 -0.001 179.9984 179.9979 -0.0027 0.0015 -179.9975 -179.9979 0.0031 -120.3311 0.02 120.3726 59.6683 -179.9806 -59.6279 -179.9998 0.0002 0.0 180.0 0.0002 -179.9997 -179.9996 0.0005 -0.0002 -179.9998 179.9998 0.0002 0.0001 179.9997 -180.0 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 7503 NPrTT= 38601 LenC2= 6940 LenP2D= 23586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.00848 0.01511 0.01543 0.01560 0.01605 0.01685 0.01729 0.01742 0.01788 0.01835 0.01975 0.01989 0.01998 0.02017 0.02086 0.02088 0.02108 0.02122 0.02148 0.02163 0.02222 0.07109 0.07150 0.07240 0.07259 0.13642 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16072 0.16295 0.21725 0.22340 0.23323 0.23443 0.23706 0.24424 0.24836 0.25000 0.25000 0.25007 0.25579 0.32616 0.32994 0.33673 0.33676 0.33679 0.33756 0.33781 0.33853 0.33968 0.34379 0.34729 0.34745 0.34886 0.34985 0.35017 0.35399 0.37695 0.38580 0.39427 0.40045 0.40583 0.41855 0.42445 0.43071 0.43609 0.43946 0.46488 0.47215 0.48027 0.49211 0.58214 RFO step: Lambda=-1.58439365D-05. 1 2 3 0.00156602 0.00000217 0.00000000 0.00000160 0.00000090 0.00000090 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 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 D71 D72 2.65690 2.51563 2.72069 2.76651 2.69733 2.72232 2.74272 2.72368 2.70075 2.64939 2.87042 2.65113 2.06929 2.70505 2.86714 2.69582 2.07440 2.07246 2.64868 2.06925 2.09131 2.08498 2.09129 2.64605 2.06771 2.09176 2.08545 2.09176 2.69631 2.07083 2.07053 2.05429 2.05809 2.07639 2.14870 2.09793 2.06065 2.12461 2.06413 2.15799 2.06106 2.06886 2.11717 2.09716 2.11613 2.09433 2.07272 2.07468 2.11952 2.08898 2.14520 2.04008 2.09790 2.13238 2.07966 2.07114 2.18400 2.02227 2.07691 2.11243 2.09376 2.07700 1.95252 1.93192 1.95252 1.87747 1.86808 1.87752 2.10268 2.04869 2.13182 1.94122 1.95017 1.94127 1.88083 1.86585 1.88086 2.10264 2.09263 2.08792 2.08966 2.10165 2.09187 0.00008 -3.14142 -0.00008 3.14149 -3.14150 0.00007 0.00012 -3.14149 -0.00007 3.14141 3.14150 -0.00021 -0.00011 3.14142 3.14151 -0.00014 -0.00003 -3.14154 3.14159 0.00008 0.00000 -3.14157 3.14157 0.00000 -0.00001 3.14149 -3.14150 0.00001 -3.14143 0.00020 0.00005 -3.14151 -0.00008 -3.14152 3.14143 -0.00001 1.04832 -3.14123 -1.04753 -2.09319 0.00044 2.09415 0.00001 3.14148 -3.14152 -0.00006 0.00009 3.14153 -3.14138 0.00006 -2.10254 0.00016 2.10293 1.03893 -3.14155 -1.03879 3.14143 -0.00004 -0.00008 -3.14155 -0.00004 3.14157 3.14152 -0.00005 0.00009 -3.14149 3.14156 -0.00002 -0.00003 3.14155 3.14154 -0.00007 -0.00056 0.00138 0.00025 -0.00013 -0.00038 -0.00033 -0.00115 0.00048 -0.00057 -0.00025 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-0.00056 -0.00071 -0.00086 -0.00071 -0.00068 0.00025 -0.00077 -0.00078 -0.00077 -0.00241 -0.00019 -0.00057 -0.00142 -0.00082 -0.00141 0.00224 0.00023 0.00113 -0.00135 -0.00010 0.00126 -0.00116 0.00011 0.00087 -0.00098 0.00124 0.00057 -0.00181 -0.00034 -0.00070 0.00104 0.00073 0.00044 -0.00117 0.00018 -0.00054 0.00037 0.00049 -0.00255 0.00206 0.00146 0.00131 -0.00277 -0.00149 -0.00143 -0.00148 0.00209 0.00055 0.00209 0.00169 -0.00129 -0.00040 -0.00117 -0.00171 -0.00117 0.00172 0.00088 0.00171 0.00004 -0.00195 0.00191 -0.00086 -0.00108 0.00194 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00067 0.00001 0.00069 -0.00066 0.00002 0.00071 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00037 -0.00016 0.00005 -0.00036 -0.00015 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.65522 2.51901 2.72187 2.76531 2.69604 2.72157 2.73866 2.72571 2.69887 2.64893 2.87067 2.65114 2.06898 2.70304 2.86757 2.69547 2.07447 2.07238 2.64894 2.06868 2.09060 2.08413 2.09058 2.64537 2.06796 2.09099 2.08468 2.09099 2.69390 2.07064 2.06997 2.05287 2.05727 2.07497 2.15094 2.09815 2.06178 2.12326 2.06404 2.15925 2.05990 2.06897 2.11803 2.09618 2.11737 2.09490 2.07091 2.07434 2.11883 2.09002 2.14593 2.04052 2.09674 2.13256 2.07912 2.07151 2.18449 2.01973 2.07897 2.11389 2.09507 2.07423 1.95102 1.93049 1.95104 1.87956 1.86863 1.87961 2.10437 2.04740 2.13142 1.94006 1.94846 1.94010 1.88255 1.86673 1.88257 2.10268 2.09068 2.08983 2.08880 2.10058 2.09381 0.00009 -3.14143 -0.00006 3.14145 -3.14148 0.00010 0.00013 -3.14147 -0.00008 3.14139 3.14149 -0.00022 -0.00013 3.14141 3.14149 -0.00017 -0.00002 -3.14152 3.14158 0.00008 -0.00003 -3.14154 3.14155 0.00004 -0.00002 3.14150 -3.14149 0.00002 -3.14143 0.00020 0.00004 -3.14151 -0.00009 -3.14153 3.14141 -0.00003 1.04765 -3.14122 -1.04684 -2.09385 0.00046 2.09485 0.00002 3.14150 -3.14151 -0.00004 0.00009 3.14154 -3.14139 0.00006 -2.10291 0.00001 2.10298 1.03857 3.14148 -1.03873 3.14143 -0.00005 -0.00009 -3.14157 -0.00004 3.14157 3.14151 -0.00006 0.00009 -3.14148 3.14157 -0.00001 -0.00003 3.14154 3.14154 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001380 0.000233 0.008148 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588746e-05 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 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 8 10 3 4 6 5 10 8 11 9 12 7 17 9 14 13 18 19 15 20 21 22 23 16 24 25 26 27 16 28 29 1.406 1.3312 1.4397 1.464 1.4274 1.4406 1.4514 1.4413 1.4292 1.402 1.519 1.4029 1.095 1.4314 1.5172 1.4266 1.0977 1.0967 1.4016 1.095 1.1067 1.1033 1.1067 1.4002 1.0942 1.1069 1.1036 1.1069 1.4268 1.0958 1.0957 -DE/DX = -0.0006|-DE/DX = 0.0014|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002 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 8 3 3 4 2 2 5 2 2 8 3 3 9 2 2 7 6 6 9 1 1 4 5 5 7 1 1 3 4 4 15 5 5 5 21 21 22 8 8 16 7 7 7 25 25 26 11 11 16 13 13 15 1 2 2 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 14 14 14 15 15 15 16 16 16 10 4 6 6 5 10 10 8 11 11 9 12 12 7 17 17 9 14 14 4 13 13 7 18 18 3 19 19 15 20 20 21 22 23 22 23 23 16 24 24 25 26 27 26 27 27 16 28 28 15 29 29 117.7024 117.92 118.9683 123.1117 120.2023 118.0665 121.7313 118.2662 123.6437 118.0901 118.5369 121.3048 120.1583 121.2456 119.9963 118.7582 118.8706 121.4397 119.6897 122.9111 116.8878 120.2011 122.1765 119.1559 118.6676 125.1338 115.8677 118.9985 121.0331 119.9634 119.0034 111.8709 110.6908 111.8713 107.5713 107.0333 107.5742 120.4746 117.3811 122.1443 111.2238 111.7366 111.2264 107.7636 106.9053 107.7652 120.4725 119.8987 119.6288 119.7286 120.4159 119.8555 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 D67 D68 D69 D70 D71 10 10 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 11 11 2 2 8 8 3 3 12 12 3 3 3 9 9 9 2 2 17 17 6 6 14 14 6 6 6 9 9 9 1 1 4 4 4 4 20 20 8 8 24 24 11 11 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 8 8 10 10 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 7 7 7 7 9 9 9 9 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 4 13 3 19 5 10 5 10 8 11 8 11 7 17 7 17 9 12 9 12 1 19 1 19 1 13 1 13 15 20 15 20 7 18 7 18 21 22 23 21 22 23 9 14 9 14 5 18 5 18 25 26 27 25 26 27 16 24 16 24 16 28 16 28 15 29 15 29 13 29 13 0.0048 -179.9903 -0.0043 179.9943 -179.9946 0.0042 0.007 -179.9942 -0.0038 179.9897 179.9946 -0.0119 -0.0066 179.9901 179.9951 -0.0083 -0.0015 -179.9968 179.9998 0.0045 -0.0002 -179.9988 179.9986 0.0 -0.0007 179.9942 -179.9946 0.0003 -179.9904 0.0112 0.0031 -179.9953 -0.0047 -179.9961 179.9906 -0.0007 60.0642 -179.9794 -60.0191 -119.931 0.0254 119.9857 0.0006 179.9934 -179.9961 -0.0033 0.0052 179.9966 -179.9877 0.0036 -120.4664 0.0094 120.4889 59.5264 180.0022 -59.5183 179.9908 -0.0025 -0.0045 -179.9978 -0.0024 179.9988 179.996 -0.0028 0.0052 -179.9939 179.9981 -0.001 -0.0017 179.9974 179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863171 0.000000 2.447615 1.416612 0.000000 2.473785 1.457460 2.469726 0.000000 3.741428 2.456688 1.426513 3.779617 0.000000 4.278236 1.415492 2.447389 2.512267 2.818881 0.000000 5.102706 2.432805 2.818100 3.777355 2.437345 1.387130 0.000000 1.409679 2.471940 2.810145 1.418414 4.236482 3.782340 4.904226 0.000000 4.879473 2.812377 2.432300 4.269434 1.386087 2.428385 1.417653 5.081274 0.000000 1.313379 2.460194 1.453921 2.793295 2.525101 3.761634 4.271218 2.343342 3.779300 0.000000 3.746956 2.528341 3.791371 1.418696 4.983163 2.980441 4.367143 2.437223 5.200101 4.208902 0.000000 4.276944 3.829291 2.535500 5.004876 1.494701 4.313515 3.804654 5.143524 2.493704 2.964833 6.310892 0.000000 2.421958 3.784229 4.232026 2.465343 5.658051 4.975814 6.200261 1.422385 6.481854 3.620144 2.813820 6.517812 0.000000 6.571378 3.810117 4.311626 5.020961 3.789982 2.508766 1.493794 6.262605 2.508777 5.764962 5.316336 5.000199 7.484370 0.000000 4.208172 3.784752 4.901851 2.433348 6.198363 4.361228 5.747434 2.799306 6.536355 5.001114 1.381449 7.435595 2.425670 6.677398 0.000000 3.687640 4.279700 5.080268 2.823068 6.483414 5.197181 6.540770 2.422491 7.089379 4.763827 2.428122 7.524938 1.379780 7.652005 1.415773 0.000000 4.918583 2.165981 3.429596 2.732586 3.907613 1.088737 2.153200 4.138343 3.419943 4.624669 2.637731 5.402252 5.115994 2.729537 3.968987 5.042240 0.000000 5.848519 3.900081 3.424447 5.357259 2.151379 3.404211 2.164204 6.143623 1.087881 4.671406 6.262343 2.703709 7.551913 2.690791 7.609329 8.177183 4.306677 0.000000 2.057566 3.452424 2.206183 3.892213 2.761968 4.647251 4.920535 3.331159 4.139546 1.099014 5.307115 2.599776 4.479178 6.390705 6.062341 5.716378 5.588114 4.853193 0.000000 4.635071 2.755782 4.157718 2.168933 5.132073 2.646481 3.980587 3.424388 5.052390 4.876898 1.090995 6.564802 3.904811 4.667732 2.149373 3.419995 1.943661 6.050364 5.966126 0.000000 4.185056 4.191373 2.858460 5.218606 2.155803 4.829318 4.453318 5.177863 3.226729 2.946331 6.561896 1.100081 6.486798 5.680410 7.600626 7.568185 5.897944 3.468415 2.393672 6.909222 0.000000 5.367047 4.625581 3.465045 5.912883 2.169342 4.836957 4.030886 6.177940 2.614695 4.053722 7.150164 1.098738 7.570181 4.969662 8.343418 8.527843 5.905674 2.357133 3.680061 7.282285 1.763594 0.000000 4.184566 4.191262 2.858255 5.218380 2.155836 4.829384 4.453536 5.177486 3.226982 2.945862 6.561722 1.100076 6.486388 5.680738 7.600385 7.567843 5.898007 3.468778 2.393033 6.909139 1.775966 1.763582 0.000000 2.613665 4.639147 4.831914 3.442187 6.228826 5.919111 7.071848 2.168035 7.198339 3.923361 3.904623 6.888135 1.091026 8.415836 3.427257 2.162771 6.147570 8.239194 4.577040 4.995612 6.755063 7.974522 6.754583 0.000000 7.116899 4.452813 4.812804 5.693615 4.133277 3.239344 2.151851 6.888413 2.820553 6.244284 6.028495 5.188118 8.130259 1.100034 7.380354 8.333323 3.496538 2.736293 6.785811 5.393760 5.744426 5.017779 6.012223 9.036637 0.000000 6.914082 4.056363 4.860093 5.033396 4.606130 2.643648 2.171596 6.384237 3.445842 6.281603 5.027366 5.926477 7.474725 1.097843 6.323454 7.442000 2.401311 3.766705 7.032789 4.205916 6.570284 5.995290 6.570483 8.475570 1.766988 0.000000 7.117051 4.453023 4.812854 5.693919 4.133137 3.239600 2.151875 6.888671 2.820311 6.244346 6.028902 5.187870 8.130572 1.100029 7.380788 8.333712 3.496920 2.735795 6.785783 5.394205 6.011637 5.017292 5.744701 9.036920 1.769906 1.766983 0.000000 5.296394 4.673501 5.883954 3.423290 7.123519 5.022319 6.398320 3.887828 7.328515 6.072291 2.148786 8.417916 3.401712 7.151055 1.088635 2.165357 4.426213 8.377590 7.141162 2.483514 8.611061 9.286486 8.610853 4.317166 7.853882 6.644302 7.854360 0.000000 4.568142 5.369208 6.143410 3.912407 7.554686 6.261398 7.615489 3.417364 8.178825 5.729326 3.405335 8.556005 2.148145 8.693139 2.166892 1.089538 6.042580 9.266603 6.623750 4.307003 8.561288 9.575354 8.560922 2.505741 9.374524 8.431129 9.374933 2.476376 0.000000 0.9962084 0.4052051 0.2890879 -9.91981 -9.91748 -9.91393 -9.90686 -9.90619 -9.90472 -9.90280 -9.90240 -9.90090 -9.89417 -9.89408 -0.86533 -0.79671 -0.77892 -0.72605 -0.72446 -0.68026 -0.67233 -0.64000 -0.63006 -0.57777 -0.57477 -0.54621 -0.52020 -0.48636 -0.48092 -0.45562 -0.43773 -0.41294 -0.40253 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0.91643 0.74309 -0.23452 -0.19533 0.20291 1.17435 0.81380 0.76180 0.40844 0.93338 0.86930 0.78904 -0.02912 0.12704 0.22096 1.17433 0.81392 0.74844 0.57576 0.93884 0.92088 0.78084 0.25500 0.16950 0.25197 1.17437 0.81395 0.76218 0.56309 0.89449 0.95698 0.74554 0.23447 0.19193 0.22508 1.17433 0.81397 0.75073 0.54166 0.93760 0.93228 0.76701 0.04122 0.14635 0.24271 1.17414 0.81427 0.72130 0.74375 0.92493 0.89982 0.92913 0.24848 0.17971 0.22232 1.17438 0.81397 0.75645 0.53214 0.92074 0.95359 0.74697 0.10105 0.09782 0.22623 1.17415 0.81428 0.72399 0.72849 0.92408 0.90030 0.92828 0.22283 0.19187 0.22607 1.17438 0.81406 0.75311 0.53453 0.93170 0.93635 0.75476 0.03273 0.10142 0.24183 1.17438 0.81411 0.75508 0.53220 0.94695 0.92046 0.75602 0.14076 -0.05894 0.24468 0.52154 0.24555 0.52023 0.23188 0.51848 0.22640 0.52113 0.25901 0.51001 0.25430 0.51404 0.24411 0.51002 0.25432 0.51363 0.22216 0.51000 0.25724 0.51389 0.25651 0.51000 0.25725 0.51931 0.24963 0.51864 0.24779 2.3030 2.1335 -0.0052 3.1394 -78.6648 -87.5498 -98.4503 -5.5848 0.1815 -0.1451 9.5568 0.6718 -10.2287 -5.5848 0.1815 -0.1451 -25.6754 19.8224 0.5766 11.2301 9.5692 -0.1334 -0.5292 -4.6218 -0.0686 -0.0101 -3117.2153 -1469.9274 -120.5280 -8.5901 -7.6270 -60.1408 5.5688 -12.3260 7.0819 -783.7856 -649.8600 -281.5442 1.1367 -2.6731 5.6284 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 0 194.16719999999992 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900568 0.000000 2.470314 1.439729 0.000000 2.501242 1.463973 2.487945 0.000000 3.769052 2.496967 1.440589 3.816610 0.000000 4.326882 1.427368 2.469979 2.542364 2.855736 0.000000 5.163110 2.466365 2.853002 3.822914 2.480343 1.402917 0.000000 1.405973 2.493807 2.820669 1.441307 4.260537 3.826136 4.958681 0.000000 4.913159 2.834648 2.443486 4.297674 1.401999 2.440589 1.431450 5.108138 0.000000 1.331212 2.479040 1.451387 2.808118 2.526090 3.783706 4.303736 2.342876 3.786795 0.000000 3.774006 2.550316 3.826944 1.429175 5.043626 3.035514 4.437860 2.461653 5.254910 4.232991 0.000000 4.322057 3.897305 2.580014 5.067381 1.518960 4.374486 3.865881 5.186309 2.532312 2.993834 6.393559 0.000000 2.413709 3.807530 4.246661 2.486173 5.685877 5.025546 6.260927 1.426564 6.514159 3.624367 2.831998 6.561115 0.000000 6.655965 3.864798 4.369928 5.089962 3.854319 2.547672 1.517223 6.343360 2.549988 5.820877 5.411989 5.078310 7.572760 0.000000 4.235614 3.825396 4.949789 2.464239 6.270302 4.436220 5.837896 2.831289 6.607402 5.034478 1.401620 7.526631 2.444984 6.794922 0.000000 3.707074 4.324879 5.124545 2.861993 6.546159 5.273244 6.630446 2.453942 7.154632 4.794643 2.455350 7.603787 1.400229 7.769353 1.426827 0.000000 4.991429 2.190723 3.466300 2.788426 3.950646 1.095020 2.155328 4.213595 3.430549 4.666526 2.723565 5.469258 5.201244 2.741616 4.076915 5.152823 0.000000 5.884768 3.932283 3.440605 5.395401 2.161060 3.427701 2.182128 6.176603 1.097727 4.681026 6.329919 2.723111 7.590613 2.732685 7.692866 8.251919 4.325561 0.000000 2.061261 3.471190 2.202854 3.904644 2.753590 4.666971 4.949884 3.323855 4.144791 1.096697 5.328466 2.614306 4.474370 6.442899 6.090091 5.738473 5.625163 4.857677 0.000000 4.681529 2.800208 4.221597 2.191980 5.227407 2.728907 4.080661 3.460743 5.142030 4.923927 1.094998 6.682322 3.926790 4.790434 2.156818 3.440899 2.053468 6.155370 6.012655 0.000000 4.237000 4.270448 2.913604 5.291479 2.187319 4.901733 4.525054 5.228203 3.273050 2.987848 6.652503 1.106674 6.535954 5.768700 7.697809 7.652200 5.978897 3.495887 2.419782 7.033341 0.000000 5.410904 4.666926 3.490353 5.955329 2.169988 4.862367 4.050269 6.211407 2.619341 4.080008 7.212042 1.103325 7.606598 5.002441 8.418052 8.595944 5.931980 2.340543 3.707273 7.376515 1.783056 0.000000 4.236337 4.270281 2.913308 5.291134 2.187315 4.901847 4.525367 5.227657 3.273360 2.987201 6.652174 1.106663 6.535315 5.769225 7.697338 7.651591 5.979061 3.496399 2.418916 7.033157 1.779589 1.783080 0.000000 2.581125 4.653719 4.828453 3.458953 6.232907 5.959163 7.119189 2.160576 7.211714 3.908341 3.925572 6.901913 1.094186 8.492314 3.453284 2.188198 6.226765 8.255950 4.549273 5.020510 6.772742 7.986920 6.772005 0.000000 7.203369 4.511693 4.873340 5.766375 4.197879 3.281879 2.177882 6.971317 2.865382 6.302155 6.128738 5.264289 8.221127 1.106913 7.502662 8.454470 3.514929 2.781377 6.839881 5.521507 5.831139 5.049594 6.097096 9.114352 0.000000 6.981967 4.088455 4.901921 5.082828 4.659664 2.663233 2.181744 6.449712 3.476998 6.321763 5.105241 5.998377 7.549262 1.103574 6.425699 7.544537 2.392838 3.807874 7.070376 4.308523 6.652602 6.025536 6.653068 8.541476 1.785639 0.000000 7.203632 4.511875 4.873532 5.766565 4.197990 3.282034 2.177913 6.971548 2.865367 6.302391 6.128843 5.264423 8.221331 1.106911 7.502739 8.454596 3.515131 2.781274 6.840107 5.521576 6.096718 5.049518 5.832009 9.114573 1.778509 1.785654 0.000000 5.331183 4.714001 5.935812 3.454886 7.200810 5.096756 6.489525 3.927114 7.403612 6.111191 2.167172 8.515166 3.434185 7.269221 1.095835 2.186934 4.530972 8.466831 7.175120 2.478794 8.714810 9.365461 8.714361 4.360416 7.977935 6.748612 7.977959 0.000000 4.583995 5.420553 6.190167 3.957609 7.619545 6.346944 7.714060 3.449913 8.249781 5.759864 3.443405 8.633394 2.171313 8.822016 2.189260 1.095678 6.165868 9.346919 6.643264 4.336918 8.642031 9.644229 8.641354 2.537173 9.507194 8.548061 9.507293 2.514031 0.000000 0.9771563 0.3964045 0.2830111 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= 183 183 183 183 183 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 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= 7503 NPrTT= 38601 LenC2= 6925 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.070909890168 -633.158972505261 -0.088062615093 -633.281127477162 -0.122154971901 -633.107113697237 0.174013779925 -633.287986994030 -0.180873296793 -633.307247460320 -0.019260466290 -633.307308438379 -0.000060978060 -633.307315623184 -0.000007184805 -633.307331916357 -0.000016293173 -633.307331319426 0.000000596931 -633.307332361147 -0.000001041722 -633.307332410002 -0.000000048855 -633.307332434994 -0.000000024992 -633.307332437330 -0.000000002336 -633.307332437457 -0.000000000127 -633.307332437448 0.000000000009 -633.307332437 16 6.306307040754e+02 -3.448644500395e+03 1.195598606440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06079758e-01 8.39401706e-01 -2.04942358e-03 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 7 6 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 -0.020927664 -0.002795155 -0.000114918 -0.010168786 0.008109135 -0.000141041 -0.001573058 -0.009330108 0.000073919 0.006433006 0.005273069 -0.000013416 0.002404549 -0.006975463 0.000089715 -0.005701040 -0.000836129 -0.000027894 0.004421141 0.006062771 -0.000021338 0.000197194 -0.016076149 0.000154001 -0.001998932 0.003946283 -0.000047022 0.017712030 0.001704201 0.000102268 0.011763504 0.003929224 0.000045310 0.006046458 -0.010633152 0.000145048 0.005668184 -0.012090320 0.000147849 0.006020969 0.010086418 -0.000057890 -0.010232647 0.005707443 -0.000119809 -0.012264714 0.007851603 -0.000156480 0.001800664 0.004151093 -0.000032943 0.005674298 -0.001286552 0.000047209 -0.001455458 0.000822028 -0.000015319 -0.001635959 0.003027890 -0.000043387 -0.001595841 -0.003656563 -0.002350489 0.002666496 0.002968147 -0.000011009 -0.001636673 -0.003607909 0.002393704 0.000702386 -0.002554652 0.000029291 0.003486856 -0.000106384 -0.002940898 -0.003332013 0.002230993 -0.000045497 0.003448808 -0.000049865 0.002990671 -0.001723599 0.004551722 -0.000056792 -0.004200157 -0.000423618 -0.000022842 0.020927664 0.005586893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.312049187237 -633.312130825609 -0.000081638372 -633.312101611049 0.000029214560 -633.312138053515 -0.000036442466 -633.312153836996 -0.000015783481 -633.312153836027 0.000000000970 -633.312154120684 -0.000000284657 -633.312154220826 -0.000000100142 -633.312154244517 -0.000000023691 -633.312154244713 -0.000000000196 -633.312154244868 -0.000000000156 -633.312154244862 0.000000000006 -633.312154245 12 6.299978578748e+02 -3.429025056284e+03 1.186167326904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15979 0.83023 0.88832 0.76989 1.01125 1.07747 0.82458 -0.00798 0.17027 0.28412 1.17435 0.81373 0.75319 0.44609 0.91735 0.92428 0.76050 -0.14656 -0.19939 0.21406 1.17430 0.81378 0.74639 0.50286 0.91653 0.91296 0.79108 -0.11719 -0.19107 0.22638 1.17432 0.81375 0.75025 0.46138 0.91279 0.92028 0.77779 -0.12571 -0.14980 0.22179 1.17441 0.81381 0.75580 0.42165 0.91173 0.91369 0.74558 -0.19355 -0.07225 0.20493 1.17433 0.81391 0.74526 0.58685 0.91908 0.92956 0.78099 0.20010 0.22633 0.25276 1.17443 0.81395 0.75899 0.38572 0.92167 0.90633 0.73942 -0.21961 -0.18549 0.20549 1.17437 0.81382 0.76183 0.41809 0.92974 0.86569 0.78486 -0.03178 0.12968 0.22377 1.17437 0.81395 0.74812 0.58861 0.93210 0.91306 0.77490 0.24612 0.15147 0.25750 1.17439 0.81396 0.76228 0.56695 0.88842 0.95676 0.74309 0.23200 0.19172 0.22975 1.17436 0.81400 0.75003 0.55781 0.92720 0.92807 0.76374 0.04550 0.14559 0.24754 1.17418 0.81429 0.72059 0.74940 0.91930 0.88959 0.92603 0.24311 0.18023 0.22410 1.17441 0.81399 0.75628 0.54527 0.91572 0.94810 0.74315 0.09314 0.09487 0.23022 1.17419 0.81431 0.72292 0.73642 0.91753 0.89096 0.92503 0.21992 0.19124 0.22714 1.17441 0.81409 0.75331 0.54324 0.92205 0.93048 0.75056 0.03060 0.09765 0.24657 1.17441 0.81414 0.75467 0.54565 0.94150 0.91138 0.75152 0.13784 -0.04467 0.24816 0.51835 0.25182 0.51628 0.24633 0.51917 0.22584 0.51864 0.26154 0.50723 0.25742 0.51204 0.24997 0.50724 0.25744 0.51220 0.22594 0.50712 0.26072 0.51134 0.26179 0.50713 0.26072 0.51599 0.25745 0.51551 0.25385 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 N C 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 -0.007948 0.342398 0.223988 0.243155 0.324203 -0.629166 0.499092 -0.070082 -0.600193 -0.559316 -0.353846 -0.840819 -0.315148 -0.819647 -0.262962 -0.234604 0.229825 0.237390 0.254986 0.219814 0.235347 0.237987 0.235324 0.261856 0.232155 0.226865 0.232149 0.226562 0.230634 0.00000 9.38219205e-01 8.40922576e-01 -1.75299239e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3847 2.1374 -0.0045 3.2024 -78.4496 -87.1077 -99.0491 -5.5362 0.1844 -0.1555 9.7526 1.0944 -10.8470 -5.5362 0.1844 -0.1555 -23.7000 19.6252 0.6033 12.4655 10.3291 -0.1283 0.0771 -4.9148 -0.0619 -0.0098 -3180.7302 -1491.7781 -122.0371 -8.3425 -7.7552 -63.6280 5.5619 -12.6592 7.2152 -797.1905 -667.0539 -287.4161 1.1133 -2.7133 5.2380 0 -633.3121542 6.422E-9 4.812E-4 7.2507965,0.8136773,-8.0644737,-4.1160083,0.1371158,-0.1156357 C01 [X(C15H13N1)] 0.9382192 0.8409226 -0.001753 @ -0.001708626 0.000269501 -0.000014269 -0.000314214 0.000857263 -0.000010911 -0.000452892 -0.000919438 0.000007073 0.000353035 0.000963255 -0.000007161 -0.000384174 0.000108974 -0.000003052 -0.000017612 -0.000552962 0.000007002 0.000316997 -0.000616337 0.000007850 -0.000056823 -0.001151943 0.000010876 -0.000349778 0.000419310 -0.000007862 0.002522082 0.001076670 0.000004338 0.000291873 -0.000710052 0.000008793 0.000552907 -0.000473699 0.000009317 0.000008277 0.000749921 -0.000007614 0.000293449 0.000644069 -0.000004143 -0.000561464 -0.000635119 0.000001266 0.000321547 0.000511954 -0.000004022 0.000201293 -0.000118698 0.000002029 -0.000075607 -0.000026407 0.000000872 -0.000248020 -0.000109039 0.000000366 -0.000314949 -0.000090807 -0.000001651 -0.000079970 0.000216639 0.000164978 -0.000285956 0.000107448 -0.000002258 -0.000077930 0.000212840 -0.000169409 -0.000007375 -0.000046337 -0.000000878 -0.000176888 -0.000126354 0.000179935 0.000012791 -0.000294318 0.000002828 -0.000176217 -0.000128310 -0.000176398 0.000224391 0.000025231 0.000000354 0.000189854 -0.000163254 0.000001752 194.16719999999992 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000283300 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9060.inp" -scrdir="/scratch/" chk=000283300-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 000283300 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 14 12 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 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 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 2 0 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 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| 0.002524 0.000481 0.007032 0.001785 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.662321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.5477337491 186 436 186 55 55 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 0 194.16719999999992 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900568 0.000000 2.470314 1.439729 0.000000 2.501241 1.463973 2.487945 0.000000 3.769052 2.496967 1.440589 3.816610 0.000000 4.326881 1.427368 2.469979 2.542364 2.855736 0.000000 5.163109 2.466364 2.853002 3.822914 2.480344 1.402917 0.000000 1.405974 2.493808 2.820669 1.441307 4.260537 3.826136 4.958680 0.000000 4.913159 2.834648 2.443485 4.297674 1.401999 2.440590 1.431450 5.108138 0.000000 1.331212 2.479040 1.451386 2.808117 2.526089 3.783706 4.303736 2.342876 3.786794 0.000000 3.774006 2.550316 3.826944 1.429176 5.043627 3.035514 4.437860 2.461653 5.254910 4.232992 0.000000 4.322057 3.897305 2.580013 5.067381 1.518959 4.374486 3.865881 5.186310 2.532311 2.993834 6.393560 0.000000 2.413710 3.807530 4.246662 2.486173 5.685877 5.025546 6.260926 1.426564 6.514160 3.624367 2.831998 6.561115 0.000000 6.655964 3.864797 4.369927 5.089961 3.854319 2.547672 1.517222 6.343359 2.549988 5.820876 5.411989 5.078309 7.572759 0.000000 4.235614 3.825396 4.949789 2.464239 6.270301 4.436220 5.837895 2.831288 6.607402 5.034477 1.401620 7.526631 2.444984 6.794921 0.000000 3.707074 4.324880 5.124545 2.861993 6.546159 5.273245 6.630445 2.453942 7.154633 4.794644 2.455350 7.603788 1.400229 7.769352 1.426827 0.000000 4.991428 2.190723 3.466300 2.788426 3.950646 1.095019 2.155328 4.213595 3.430549 4.666526 2.723565 5.469258 5.201243 2.741616 4.076914 5.152823 0.000000 5.884768 3.932282 3.440605 5.395401 2.161061 3.427701 2.182128 6.176603 1.097727 4.681026 6.329919 2.723111 7.590613 2.732685 7.692866 8.251919 4.325561 0.000000 2.061261 3.471190 2.202854 3.904643 2.753590 4.666971 4.949884 3.323855 4.144791 1.096697 5.328466 2.614307 4.474370 6.442899 6.090090 5.738474 5.625163 4.857677 0.000000 4.681529 2.800208 4.221597 2.191980 5.227407 2.728907 4.080661 3.460743 5.142031 4.923927 1.094998 6.682322 3.926790 4.790434 2.156818 3.440899 2.053467 6.155370 6.012656 0.000000 4.236999 4.270448 2.913604 5.291478 2.187319 4.901733 4.525054 5.228203 3.273050 2.987848 6.652504 1.106674 6.535955 5.768700 7.697808 7.652201 5.978897 3.495887 2.419782 7.033341 0.000000 5.410904 4.666926 3.490354 5.955329 2.169988 4.862367 4.050269 6.211407 2.619341 4.080008 7.212042 1.103325 7.606598 5.002442 8.418052 8.595944 5.931981 2.340543 3.707274 7.376516 1.783056 0.000000 4.236336 4.270281 2.913308 5.291133 2.187315 4.901847 4.525367 5.227657 3.273360 2.987200 6.652174 1.106664 6.535315 5.769225 7.697338 7.651591 5.979061 3.496399 2.418916 7.033157 1.779588 1.783080 0.000000 2.581126 4.653720 4.828454 3.458953 6.232907 5.959164 7.119189 2.160577 7.211714 3.908342 3.925572 6.901913 1.094186 8.492314 3.453284 2.188199 6.226765 8.255950 4.549273 5.020510 6.772742 7.986920 6.772005 0.000000 7.203368 4.511693 4.873340 5.766375 4.197879 3.281879 2.177883 6.971316 2.865383 6.302155 6.128738 5.264289 8.221127 1.106914 7.502661 8.454469 3.514929 2.781378 6.839881 5.521507 5.831139 5.049595 6.097097 9.114353 0.000000 6.981966 4.088455 4.901921 5.082827 4.659665 2.663233 2.181744 6.449711 3.476998 6.321762 5.105240 5.998377 7.549261 1.103574 6.425699 7.544537 2.392838 3.807874 7.070376 4.308522 6.652602 6.025536 6.653068 8.541476 1.785638 0.000000 7.203631 4.511875 4.873532 5.766565 4.197990 3.282034 2.177914 6.971548 2.865367 6.302391 6.128843 5.264423 8.221331 1.106911 7.502739 8.454596 3.515132 2.781274 6.840107 5.521577 6.096717 5.049518 5.832010 9.114573 1.778509 1.785655 0.000000 5.331182 4.714001 5.935812 3.454886 7.200810 5.096756 6.489524 3.927113 7.403612 6.111191 2.167171 8.515166 3.434185 7.269220 1.095836 2.186933 4.530972 8.466831 7.175119 2.478794 8.714810 9.365461 8.714361 4.360416 7.977934 6.748611 7.977959 0.000000 4.583995 5.420553 6.190168 3.957609 7.619545 6.346944 7.714060 3.449913 8.249781 5.759865 3.443405 8.633394 2.171313 8.822017 2.189260 1.095679 6.165868 9.346920 6.643264 4.336919 8.642032 9.644230 8.641354 2.537173 9.507194 8.548061 9.507294 2.514031 0.000000 C15H13N 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 0 194.16719999999992 AuxInfo=1/0/N:14,12,15,16,11,13,9,6,10,7,5,4,2,3,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29N2C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s6;s1s4;s5s7;s1s3;s4;s5;s8;s7;s11;s13s15;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9771565 0.3964045 0.2830111 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= 7503 NPrTT= 38601 LenC2= 6925 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.092325083095 -633.173005173732 -0.080680090637 -633.284056917925 -0.111051744193 -633.084031689157 0.200025228768 -633.289369692966 -0.205338003809 -633.312035047303 -0.022665354337 -633.312119290270 -0.000084242967 -633.312131540541 -0.000012250271 -633.312154072674 -0.000022532133 -633.312153304304 0.000000768370 -633.312154570679 -0.000001266375 -633.312154615610 -0.000000044931 -633.312154649707 -0.000000034097 -633.312154653114 -0.000000003407 -633.312154653340 -0.000000000226 -633.312154653321 0.000000000019 -633.312154653332 -0.000000000011 -633.312154653 17 6.299978581388e+02 -3.429025090961e+03 1.186167344420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 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= 8.01D-15 1.11D-09 XBig12= 7.95D+02 1.94D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.01D-15 1.11D-09 XBig12= 1.46D+02 2.08D+00. 87 vectors produced by pass 2 Test12= 8.01D-15 1.11D-09 XBig12= 8.49D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 8.01D-15 1.11D-09 XBig12= 3.96D-04 1.75D-03. 61 vectors produced by pass 4 Test12= 8.01D-15 1.11D-09 XBig12= 6.12D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 8.01D-15 1.11D-09 XBig12= 8.94D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.11D-09 XBig12= 3.60D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.821 3.874 187.390 0.000 -0.003 74.343 551.136 2.515 407.520 0.006 -0.011 116.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583.400S 2018-03-30T09:10:13.000+02:00 -13.99344 -9.93619 -9.93413 -9.92738 -9.92657 -9.92577 -9.92245 -9.91884 -9.91075 -9.91003 -9.90888 -9.90767 -9.90766 -9.90334 -9.89953 -9.89941 -0.86125 -0.79028 -0.77178 -0.72163 -0.71984 -0.67687 -0.66822 -0.63793 -0.62806 -0.57633 -0.57290 -0.54389 -0.51873 -0.48577 -0.47671 -0.45288 -0.43652 -0.41097 -0.40003 -0.38904 -0.38581 -0.38047 -0.37612 -0.37507 -0.37100 -0.36262 -0.35361 -0.34001 -0.32710 -0.31762 -0.31273 -0.30646 -0.29934 -0.29546 -0.25512 -0.23724 -0.20806 -0.20312 -0.19909 -0.08136 -0.06752 -0.03489 -0.00789 0.02128 0.08060 0.08239 0.08434 0.09621 0.10358 0.12084 0.13341 0.13619 0.13786 0.14618 0.14874 0.15145 0.15481 0.16559 0.16581 0.17338 0.17366 0.20384 0.20722 0.21485 0.22439 0.23283 0.23500 0.24384 0.24848 0.25267 0.25825 0.26789 0.26900 0.27705 0.29290 0.29889 0.30780 0.31362 0.31608 0.32488 0.33347 0.33573 0.33869 0.34437 0.35505 0.36539 0.37049 0.37632 0.38552 0.38669 0.39270 0.39852 0.40867 0.41163 0.41690 0.42339 0.42687 0.43238 0.44126 0.45815 0.47751 0.48942 0.49204 0.50203 0.50995 0.53430 0.53575 0.56571 0.58010 0.58861 0.59891 0.60286 0.61458 0.64551 0.65124 0.68141 0.69123 0.69650 0.69683 0.72919 0.77331 0.79544 0.82378 0.85310 0.88891 0.89178 0.90473 0.92917 0.94664 0.96056 0.97921 0.99111 1.00432 1.01430 1.04944 1.05568 1.07190 1.07356 1.09151 1.10339 1.14825 1.15451 1.16969 1.19742 1.22423 1.24280 1.25976 1.27794 1.30179 1.35017 1.36556 1.42552 1.48896 1.52612 22.27134 22.45730 22.52737 22.56994 22.59140 22.60826 22.62249 22.63430 22.64633 22.68301 22.69452 22.73431 22.75255 22.77994 22.81410 31.56950 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 N C 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 -0.007950 0.342405 0.223985 0.243160 0.324207 -0.629170 0.499088 -0.070076 -0.600195 -0.559316 -0.353854 -0.840821 -0.315150 -0.819646 -0.262962 -0.234606 0.229825 0.237391 0.254987 0.219816 0.235346 0.237988 0.235326 0.261856 0.232154 0.226865 0.232150 0.226562 0.230634 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 N C C C C C C C C C C C C C C C -0.007950 0.342405 0.223985 0.243160 0.324207 -0.399346 0.499088 -0.070076 -0.362804 -0.304329 -0.134038 -0.132161 -0.053294 -0.128476 -0.036400 -0.003971 0.00000 -9.39743798e-01 8.39215855e-01 -2.80137333e-05 2.72820824e+02 3.87380913e+00 1.87390348e+02 -2.56785745e-04 -2.80977270e-03 7.43430203e+01 -6.3016 -0.0009 -0.0004 0.0005 8.9860 14.2229 69.4328 79.7700 89.2693 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 69.4272 79.7652 89.2687 169.0770 183.3639 185.6858 200.2009 247.2369 271.6670 301.2174 328.4300 402.0822 427.2847 458.6860 477.4540 510.2924 521.2283 546.5242 549.4527 581.7116 614.9149 633.0146 680.8392 739.2679 761.4671 772.8420 803.9622 853.9261 874.5840 881.8217 883.0445 904.9504 931.3670 962.9583 967.8349 982.1228 993.6846 1021.7321 1028.4856 1045.3395 1053.3226 1084.0699 1122.4078 1170.5948 1181.4610 1200.6598 1251.5241 1261.9295 1268.5809 1315.9323 1368.9247 1383.9098 1394.5500 1399.1687 1403.7462 1423.9802 1426.2888 1446.5167 1468.6969 1472.0667 1472.7642 1474.0765 1491.9828 1516.4863 1566.3925 1584.8569 1616.3688 1625.0256 2973.0428 2975.0276 3050.1624 3051.5300 3081.8999 3082.7211 3114.4889 3119.4346 3126.5992 3136.7490 3143.6170 3156.9333 3170.9264 3.7530 1.3377 2.1913 2.1729 1.7959 3.7805 1.8295 3.7862 2.6816 4.7386 4.2453 5.5503 2.9504 5.1570 3.4864 3.6191 6.7610 3.2828 5.4078 3.2190 3.0842 6.3771 5.6513 3.1995 5.6278 1.3747 2.1609 4.6996 1.4566 5.9766 1.9186 1.4170 1.4853 1.3861 4.5635 1.6530 1.3306 1.4394 2.1225 1.5435 1.6190 2.5493 2.2301 1.2845 1.7122 2.2020 2.0947 1.5632 1.8486 3.8396 2.8966 2.5571 2.3075 1.2593 1.5196 2.6013 3.0628 3.1490 1.0458 1.4644 1.0459 1.7277 1.4929 3.2617 7.2288 6.7511 6.2428 6.0507 1.0375 1.0376 1.0972 1.0972 1.0988 1.0984 1.0914 1.0900 1.0853 1.0910 1.0894 1.0950 1.0990 0.0107 0.0050 0.0103 0.0366 0.0356 0.0768 0.0432 0.1364 0.1166 0.2533 0.2698 0.5287 0.3174 0.6393 0.4683 0.5552 1.0822 0.5777 0.9619 0.6418 0.6871 1.5056 1.5434 1.0302 1.9226 0.4838 0.8229 2.0191 0.6564 2.7382 0.8815 0.6837 0.7591 0.7573 2.5185 0.9394 0.7741 0.8853 1.3228 0.9937 1.0584 1.7652 1.6553 1.0370 1.4081 1.8703 1.9331 1.4667 1.7528 3.9174 3.1981 2.8854 2.6440 1.4525 1.7643 3.1077 3.6710 3.8821 1.3291 1.8697 1.3367 2.2119 1.9580 4.4195 10.4501 9.9909 9.6097 9.4140 5.4031 5.4110 6.0144 6.0199 6.1492 6.1502 6.2373 6.2492 6.2512 6.3246 6.3429 6.4300 6.5106 0.7772 1.7823 0.2304 2.3790 0.4912 0.4482 0.1092 0.8423 1.1142 0.2911 0.6338 0.9570 5.4912 0.6786 0.5315 0.6888 0.5622 2.5713 4.4725 3.9385 4.8710 4.5584 2.5130 0.7296 0.8698 87.0364 3.7489 5.6965 15.2578 4.8424 2.1429 0.1892 15.4440 4.3324 0.8139 2.6552 0.2569 3.7192 6.8872 0.0030 19.8095 0.3426 8.1352 0.6974 5.3882 0.3004 13.1672 0.6186 2.4593 1.5087 0.9623 3.2371 18.8207 16.4652 4.2725 3.5534 3.8321 12.4284 16.1163 24.0590 12.0115 9.2774 26.1772 5.9713 8.6733 27.5767 4.6026 57.9916 36.3606 28.7532 16.9818 18.0705 13.5665 22.6876 24.9076 21.3016 1.5922 4.0250 13.2326 31.3658 24.7340 7 6 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 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 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