Gaussian 09 GINC-KIMIK2034 CBGUSER 000282872 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6132.inp" -scrdir="/scratch/" chk=000282872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282872 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 5 8 24 8 9 25 5 6 7 15 16 17 18 19 20 21 22 23 10 11 12 26 13 27 14 28 14 29 30 1.2189 1.4866 1.4226 1.0197 1.423 1.4316 1.0213 1.5481 1.5299 1.5322 1.1218 1.1133 1.118 1.0949 1.0999 1.095 1.0942 1.0952 1.0971 1.4118 1.4056 1.3953 1.0859 1.3949 1.0954 1.3982 1.0897 1.399 1.0903 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 8 9 5 5 5 6 6 7 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 24 9 25 25 6 7 15 7 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 116.64 113.2768 118.4847 124.8989 118.8257 115.4179 111.4166 111.6286 106.2931 111.2088 108.0765 107.968 114.596 106.7143 108.7559 110.2573 109.5049 106.6899 111.3982 111.3485 112.3437 107.579 107.2057 106.6874 112.2999 111.71 110.7809 107.807 106.7105 107.2619 122.6259 123.6596 113.6256 116.8877 122.7248 120.3732 119.2871 120.9894 119.7235 119.2523 120.496 120.2508 120.6355 119.4826 119.8819 120.8145 119.323 119.8625 119.6368 120.1907 120.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 24 24 24 5 5 24 24 9 9 25 25 8 8 25 25 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 16 17 4 16 17 1 3 1 3 1 2 1 2 10 11 10 11 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -91.7384 145.9149 31.1659 51.0723 -71.2744 173.9766 -16.4276 166.8861 -157.25 26.0637 -2.7814 173.8657 -171.6702 4.9769 -173.9461 7.4271 -4.7197 176.6535 58.6175 179.0213 -63.8821 -66.381 54.0228 171.1194 176.1266 -63.4695 53.627 165.6375 45.5422 -74.0606 -69.1298 170.7748 51.172 49.2124 -70.883 169.5143 66.8942 -54.375 -173.894 -58.2198 -179.489 60.992 -176.6274 62.1034 -57.4155 -178.3752 1.592 0.2858 -179.747 178.3503 -2.0077 -0.2302 179.4119 -0.1406 179.9291 179.8918 -0.0385 0.0289 179.9707 -179.614 0.3277 -0.058 -179.9574 179.8721 -0.0274 0.1151 -179.9855 -179.8264 0.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6151 LenP2D= 20476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.21D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00214 0.00325 0.00348 0.00598 0.00714 0.01122 0.01316 0.01414 0.01773 0.01977 0.02043 0.02071 0.02107 0.02109 0.02121 0.02131 0.02134 0.03434 0.04242 0.04849 0.04942 0.05309 0.05410 0.05484 0.05538 0.05581 0.05651 0.09670 0.13170 0.15713 0.15902 0.15995 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16007 0.16014 0.16059 0.16118 0.17063 0.17254 0.21994 0.22002 0.22264 0.22847 0.23031 0.23633 0.25251 0.26935 0.29261 0.29328 0.29821 0.31439 0.32023 0.32358 0.33416 0.33688 0.33906 0.34047 0.34206 0.34253 0.34297 0.34684 0.34803 0.34990 0.35209 0.35555 0.36060 0.39691 0.40998 0.41561 0.42300 0.44133 0.44497 0.44800 0.45855 0.45985 0.50175 0.59232 0.82240 RFO step: Lambda=-6.04367480D-08. 1 2 3 0.00192332 0.00000180 0.00000000 0.00000170 0.00000117 0.00000117 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.39636 2.77958 2.64078 1.92860 2.66220 2.68716 1.93178 2.93881 2.91977 2.92492 2.09942 2.09521 2.08609 2.08962 2.08721 2.08987 2.09309 2.09215 2.08851 2.68889 2.68622 2.66313 2.07606 2.66756 2.06209 2.67289 2.07084 2.67170 2.07133 2.06943 2.12178 2.05834 2.10297 2.23458 2.04631 2.00225 1.94567 1.95100 1.84214 1.94398 1.89267 1.88351 1.99326 1.90180 1.85239 1.90993 1.91647 1.88668 1.93631 1.94207 1.93199 1.89257 1.88420 1.87445 1.93725 1.94874 1.93480 1.89110 1.86833 1.88066 2.14090 2.16754 1.97474 2.04468 2.15390 2.08461 2.10280 2.09131 2.08907 2.08215 2.08041 2.12062 2.09992 2.08475 2.09852 2.11965 2.07273 2.09081 2.07723 2.10167 2.10428 -1.89515 2.24662 0.21871 1.23192 -0.90949 -2.93740 -0.00341 -3.14058 -3.13012 0.01589 0.01112 -3.13496 -3.11917 0.01793 -3.13720 0.00640 -0.00667 3.13693 1.09592 -3.05029 -0.98206 -1.09260 1.04438 3.11260 -3.13585 -0.99886 1.06936 3.10295 0.99419 -1.08879 -0.98783 -3.09658 1.10362 1.08229 -1.02646 -3.10944 1.16802 -0.94405 -3.04116 -1.02143 -3.13351 1.05257 -3.09703 1.07408 -1.02302 -3.13969 0.00208 -0.00003 -3.14144 3.13892 -0.00374 -0.00061 3.13991 0.00057 -3.14111 -3.14120 0.00031 0.00073 -3.14145 -3.13977 0.00123 -0.00047 3.14146 3.14121 -0.00005 -0.00019 3.14107 -3.14119 0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00005 -0.00009 -0.00001 -0.00010 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00005 -0.00006 -0.00004 -0.00004 -0.00003 -0.00007 -0.00003 -0.00004 -0.00001 -0.00005 -0.00004 -0.00007 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00008 -0.00010 0.00003 -0.00007 0.00003 0.00006 0.00008 -0.00001 -0.00002 -0.00008 -0.00004 0.00003 -0.00006 0.00005 0.00002 -0.00006 0.00002 -0.00006 -0.00005 0.00004 0.00014 -0.00004 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00006 0.00005 -0.00002 -0.00006 0.00008 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00037 -0.00037 -0.00039 -0.00120 -0.00119 -0.00122 0.00017 -0.00002 0.00101 0.00083 0.00010 0.00029 0.00076 0.00095 0.00105 0.00117 0.00040 0.00052 0.00026 0.00022 0.00022 0.00018 0.00014 0.00014 0.00020 0.00015 0.00016 -0.00151 -0.00161 -0.00156 -0.00137 -0.00147 -0.00142 -0.00148 -0.00158 -0.00154 -0.00080 -0.00080 -0.00086 -0.00093 -0.00092 -0.00099 -0.00080 -0.00079 -0.00086 0.00019 0.00020 0.00007 0.00009 -0.00016 -0.00035 -0.00003 -0.00022 -0.00004 -0.00002 -0.00006 -0.00004 -0.00003 0.00000 0.00016 0.00019 -0.00003 0.00003 -0.00005 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00007 0.00008 0.00009 0.00001 0.00005 0.00014 -0.00003 -0.00010 0.00001 -0.00003 -0.00002 0.00003 -0.00006 0.00002 0.00006 0.00005 0.00006 0.00002 0.00004 0.00002 0.00001 0.00007 0.00001 0.00005 -0.00002 0.00001 0.00002 0.00006 0.00001 0.00003 0.00010 -0.00015 0.00006 0.00001 0.00008 -0.00009 -0.00021 0.00000 0.00003 0.00005 0.00004 0.00010 -0.00022 0.00016 0.00002 0.00014 0.00003 -0.00013 0.00008 0.00002 -0.00001 -0.00013 0.00005 -0.00002 0.00009 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00008 0.00000 -0.00007 -0.00006 0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00053 0.00038 0.00045 0.00158 0.00143 0.00150 0.00010 -0.00006 -0.00097 -0.00113 -0.00053 -0.00037 -0.00045 -0.00029 0.00120 0.00146 0.00112 0.00139 0.00045 0.00061 0.00055 0.00054 0.00070 0.00064 0.00040 0.00056 0.00051 -0.00090 -0.00081 -0.00078 -0.00102 -0.00092 -0.00090 -0.00085 -0.00075 -0.00073 -0.00072 -0.00074 -0.00072 -0.00049 -0.00051 -0.00049 -0.00062 -0.00065 -0.00063 0.00039 0.00043 0.00014 0.00018 -0.00034 -0.00053 -0.00007 -0.00027 -0.00010 -0.00004 -0.00013 -0.00008 -0.00004 -0.00002 0.00016 0.00018 -0.00002 -0.00003 -0.00007 -0.00009 0.00009 0.00010 0.00006 0.00008 0.00011 0.00003 0.00000 0.00000 -0.00004 0.00011 0.00000 -0.00011 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00010 -0.00006 -0.00004 0.00004 0.00001 -0.00006 -0.00015 0.00009 0.00002 0.00003 -0.00004 0.00005 -0.00020 0.00010 0.00007 0.00016 -0.00002 -0.00011 0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00005 0.00012 0.00000 -0.00003 -0.00005 -0.00010 0.00006 0.00006 -0.00007 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00004 0.00000 -0.00001 -0.00007 0.00008 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00016 0.00001 0.00006 0.00038 0.00024 0.00028 0.00027 -0.00007 0.00005 -0.00030 -0.00043 -0.00008 0.00030 0.00066 0.00224 0.00263 0.00153 0.00191 0.00072 0.00083 0.00078 0.00072 0.00083 0.00079 0.00060 0.00071 0.00066 -0.00241 -0.00241 -0.00235 -0.00238 -0.00239 -0.00232 -0.00232 -0.00233 -0.00226 -0.00153 -0.00154 -0.00159 -0.00142 -0.00143 -0.00148 -0.00142 -0.00143 -0.00148 0.00058 0.00063 0.00021 0.00027 -0.00050 -0.00088 -0.00011 -0.00049 -0.00013 -0.00006 -0.00019 -0.00012 -0.00007 -0.00002 0.00032 0.00038 -0.00004 -0.00001 -0.00012 -0.00008 0.00015 0.00011 0.00009 0.00005 2.39647 2.77961 2.64078 1.92860 2.66216 2.68727 1.93179 2.93870 2.91978 2.92488 2.09943 2.09524 2.08609 2.08958 2.08723 2.08989 2.09312 2.09210 2.08852 2.68887 2.68622 2.66315 2.07603 2.66754 2.06209 2.67285 2.07084 2.67172 2.07132 2.06943 2.12187 2.05829 2.10293 2.23462 2.04633 2.00219 1.94552 1.95109 1.84216 1.94401 1.89263 1.88356 1.99307 1.90190 1.85246 1.91009 1.91644 1.88657 1.93634 1.94204 1.93202 1.89258 1.88421 1.87440 1.93736 1.94874 1.93477 1.89105 1.86823 1.88071 2.14096 2.16747 1.97475 2.04463 2.15390 2.08465 2.10276 2.09136 2.08907 2.08215 2.08034 2.12069 2.09993 2.08476 2.09849 2.11963 2.07278 2.09077 2.07725 2.10167 2.10427 -1.89499 2.24664 0.21877 1.23231 -0.90925 -2.93712 -0.00313 -3.14066 -3.13007 0.01559 0.01069 -3.13504 -3.11886 0.01859 -3.13496 0.00903 -0.00514 3.13884 1.09663 -3.04946 -0.98129 -1.09188 1.04521 3.11339 -3.13525 -0.99815 1.07002 3.10054 0.99178 -1.09114 -0.99021 -3.09897 1.10130 1.07997 -1.02879 -3.11171 1.16649 -0.94559 -3.04275 -1.02285 -3.13494 1.05109 -3.09845 1.07265 -1.02451 -3.13911 0.00271 0.00018 -3.14117 3.13843 -0.00462 -0.00072 3.13942 0.00044 -3.14117 -3.14139 0.00019 0.00066 -3.14147 -3.13945 0.00161 -0.00051 3.14145 3.14110 -0.00012 -0.00004 3.14118 -3.14109 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.008461 0.001923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159281e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 5 8 24 8 9 25 5 6 7 15 16 17 18 19 20 21 22 23 10 11 12 26 13 27 14 28 14 29 30 1.2681 1.4709 1.3974 1.0206 1.4088 1.422 1.0223 1.5551 1.5451 1.5478 1.111 1.1087 1.1039 1.1058 1.1045 1.1059 1.1076 1.1071 1.1052 1.4229 1.4215 1.4093 1.0986 1.4116 1.0912 1.4144 1.0958 1.4138 1.0961 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 8 8 9 5 5 5 6 6 7 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 24 9 25 25 6 7 15 7 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 121.5689 117.9344 120.4914 128.0318 117.2452 114.7202 111.4788 111.7843 105.5469 111.382 108.442 107.9171 114.2056 108.9651 106.1341 109.4307 109.8054 108.0986 110.9426 111.2726 110.6948 108.4364 107.9566 107.3982 110.9961 111.6546 110.856 108.352 107.0472 107.7537 122.6645 124.1907 113.1443 117.1513 123.4091 119.4395 120.4818 119.8234 119.6948 119.2987 119.1988 121.5025 120.3165 119.4473 120.2363 121.447 118.7586 119.7944 119.0166 120.4171 120.5663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 24 24 24 5 5 24 24 9 9 25 25 8 8 25 25 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 16 17 4 16 17 1 3 1 3 1 2 1 2 10 11 10 11 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -108.584 128.7221 12.5312 70.5841 -52.1098 -168.3007 -0.1953 -179.9422 -179.3424 0.9107 0.6373 -179.6202 -178.7153 1.0272 -179.7485 0.3667 -0.3821 179.7331 62.7914 -174.7685 -56.2682 -62.6015 59.8386 178.3389 -179.6708 -57.2307 61.2696 177.7857 56.963 -62.383 -56.5983 -177.421 63.233 62.0107 -58.812 -178.1579 66.9225 -54.0903 -174.2456 -58.5239 -179.5366 60.308 -177.4469 61.5404 -58.615 -179.8911 0.1191 -0.0015 -179.9913 179.8471 -0.2142 -0.0351 179.9035 0.0328 -179.9721 -179.9774 0.0177 0.0417 -179.9921 -179.8955 0.0707 -0.0267 179.9924 179.9783 -0.0027 -0.0108 179.9701 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319265 0.000000 2.330932 2.381423 0.000000 3.624609 2.553839 4.484366 0.000000 2.782937 1.486583 3.729904 1.548055 0.000000 3.296303 3.046081 4.205082 1.529924 2.542984 0.000000 4.783228 3.126394 5.000662 1.532178 2.548048 2.526715 0.000000 1.218861 1.422565 1.423009 3.372358 2.475897 3.246201 4.199774 0.000000 2.922506 3.745534 1.431646 5.705605 4.994052 5.175078 6.322885 2.530949 0.000000 4.313890 4.781606 2.423007 6.829662 6.152227 6.322422 7.230463 3.766893 1.411807 0.000000 2.800544 4.413186 2.490160 6.070846 5.393360 5.356826 6.952217 3.009534 1.405563 2.444492 0.000000 5.271276 6.081713 3.706116 8.049456 7.395639 7.404535 8.527666 4.946474 2.422235 1.395269 2.805058 0.000000 4.137916 5.798376 3.748139 7.422817 6.783308 6.607757 8.294923 4.401927 2.416128 2.801068 1.394944 2.418027 0.000000 5.208871 6.515927 4.228643 8.315136 7.674118 7.535386 9.005513 5.209761 2.798547 2.426941 2.429504 1.398219 1.399010 0.000000 4.281532 3.471140 5.480563 1.121830 2.151608 2.159691 2.160220 4.256228 6.654314 7.842999 6.880410 9.029034 8.215314 9.200631 0.000000 3.699425 2.097939 4.460568 2.197585 1.113307 3.507861 2.759168 3.312965 5.779023 6.851152 6.271938 8.137266 7.660199 8.497520 2.510033 0.000000 2.369676 2.128082 3.977161 2.191399 1.118029 2.822775 3.505140 2.569781 5.040962 6.326253 5.159535 7.456853 6.506379 7.542017 2.433969 1.790079 0.000000 4.303997 4.109005 5.201952 2.182167 3.490860 1.094917 2.865450 4.319851 6.094783 7.196258 6.211607 8.220834 7.383472 8.310492 2.437852 4.344912 3.740809 0.000000 2.680012 3.201004 4.112167 2.185290 2.699311 1.099857 3.485916 3.029520 4.892700 6.165175 4.804727 7.138708 6.015718 7.082578 2.581137 3.751554 2.534829 1.770860 0.000000 3.239845 2.889968 3.550210 2.193951 2.934020 1.094995 2.739427 2.923978 4.484751 5.502758 4.831652 6.592757 6.049433 6.834830 3.090458 3.918052 3.379222 1.762712 1.760782 0.000000 4.703304 2.902349 4.416861 2.194806 2.879678 2.791517 1.094203 3.904640 5.733897 6.489179 6.525727 7.802156 7.831542 8.401374 3.095225 3.188574 3.916150 3.249649 3.764614 2.555273 0.000000 5.349115 3.446579 5.548833 2.188266 2.773085 3.489435 1.095210 4.723903 6.939089 7.814068 7.631634 9.157119 9.002864 9.693880 2.524249 2.524372 3.762137 3.858491 4.340145 3.765844 1.769102 0.000000 5.583281 4.145651 5.851108 2.178044 3.502624 2.791524 1.097066 5.089571 7.102044 7.989833 7.673082 9.243109 8.973169 9.690003 2.480595 3.750092 4.337272 2.694057 3.833236 3.061057 1.758169 1.765252 0.000000 3.184130 1.019728 2.559301 2.760862 2.108998 3.291433 2.803544 2.108843 3.988902 4.796486 4.890985 6.162539 6.234420 6.781706 3.786480 2.501207 3.004797 4.256610 3.726733 2.920073 2.279657 3.101147 3.814969 0.000000 3.215467 2.520625 1.021277 4.721558 3.988477 4.633512 4.935466 2.114085 2.085124 2.532536 3.367928 3.923937 4.501065 4.729791 5.777113 4.548522 4.461623 5.605896 4.752157 3.901226 4.201026 5.382575 5.810398 2.321525 0.000000 4.847230 4.798008 2.641281 6.909768 6.248601 6.550195 7.089139 4.059940 2.179660 1.085854 3.433006 2.151333 3.886878 3.406998 7.974708 6.837998 6.594330 7.423322 6.562807 5.672179 6.246476 7.596275 7.859322 4.602456 2.306253 0.000000 2.083160 4.115957 2.748037 5.502467 4.837030 4.777799 6.569608 2.707870 2.176728 3.439607 1.095387 3.900423 2.164558 3.421498 6.190670 5.757337 4.426982 5.622404 4.064716 4.452714 6.308252 7.251735 7.271276 4.769472 3.749448 4.343962 0.000000 6.307482 6.931794 4.573434 8.939425 8.300887 8.321185 9.298809 5.891405 3.409960 2.151892 3.894711 1.089654 3.406049 2.158818 9.953363 8.995556 8.433337 9.116648 8.127036 7.452796 8.500059 9.903367 10.001430 6.906577 4.607561 2.469941 4.990070 0.000000 4.560601 6.485895 4.634964 7.915916 7.311288 7.026581 8.917069 5.064724 3.403097 3.891365 2.150418 3.406395 1.090300 2.159856 8.607841 8.216550 6.891681 7.736842 6.304893 6.582232 8.549180 9.649243 9.554711 7.021529 5.468049 4.977166 2.480749 4.306941 0.000000 6.209870 7.597032 5.315205 9.357306 8.734337 8.522883 10.063929 6.277763 3.885239 3.410499 3.412209 2.159654 2.160172 1.086694 10.224194 9.565201 8.562172 9.255449 8.034344 7.826683 9.457536 10.769473 10.723103 7.867316 5.796263 4.301542 4.315504 2.487582 2.488076 0.000000 1.8704780 0.2843482 0.2725188 -9.92595 -9.90672 -9.90054 -9.89918 -9.89445 -9.89072 -9.88715 -9.88655 -9.87367 -0.98275 -0.86297 -0.83539 -0.76830 -0.72559 -0.67547 -0.67102 -0.62227 -0.61820 -0.56824 -0.55399 -0.52585 -0.50925 -0.49923 -0.47694 -0.43442 -0.42385 -0.40823 -0.39650 -0.38899 -0.38405 -0.38126 -0.37342 -0.37039 -0.35412 -0.34078 -0.32902 -0.31927 -0.31206 -0.30172 -0.29867 -0.29179 -0.28811 -0.26790 -0.22431 -0.22220 -0.20950 -0.18504 -0.03009 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4.363698 2.598080 3.820849 3.216869 1.779325 1.787000 0.000000 3.247931 1.020571 2.503860 2.943672 2.147449 3.617026 2.960944 2.107542 3.921876 4.679994 4.907194 6.074558 6.246132 6.755132 3.898267 2.466599 2.983034 4.504882 4.175651 3.212269 2.472221 3.122523 4.013225 0.000000 3.246115 2.455089 1.022256 4.785662 3.925932 4.916600 4.925385 2.085245 2.069497 2.521507 3.376724 3.928154 4.514309 4.750276 5.803350 4.411732 4.358549 5.826099 5.273821 4.133595 4.185334 5.240780 5.866719 2.179994 0.000000 4.909650 4.717493 2.636720 6.996303 6.184061 6.913869 7.057881 4.043161 2.187786 1.098601 3.452322 2.174138 3.910246 3.442014 8.038492 6.665855 6.510242 7.746627 7.210312 5.983660 6.187895 7.396766 7.916402 4.421395 2.279128 0.000000 2.189546 4.165149 2.746817 5.915865 5.002615 5.428242 6.897976 2.775190 2.173660 3.441372 1.091212 3.927684 2.189336 3.458317 6.645453 5.795844 4.539794 6.391741 5.009929 4.856214 6.541580 7.462918 7.715897 4.827377 3.748160 4.348757 0.000000 6.429615 6.905286 4.596101 9.155173 8.322832 8.839824 9.379786 5.929517 3.447087 2.169183 3.932336 1.095841 3.435009 2.182324 10.174414 8.886338 8.441170 9.652743 8.953290 7.871410 8.523077 9.802914 10.196112 6.786610 4.607035 2.492232 5.023449 0.000000 4.698744 6.547461 4.661280 8.368023 7.496075 7.741467 9.269127 5.154038 3.432712 3.907733 2.164008 3.432397 1.096099 2.177224 9.124414 8.263769 7.043564 8.611496 7.306819 7.058781 8.790896 9.862658 10.050441 7.064371 5.485933 5.006332 2.509353 4.344992 0.000000 6.368625 7.637213 5.360283 9.735620 8.867484 9.196673 10.320222 6.366225 3.940120 3.442851 3.455307 2.183640 2.184665 1.095095 10.644327 9.556426 8.673171 10.032423 9.011190 8.324851 9.621770 10.857791 11.119276 7.848194 5.824532 4.347103 4.363780 2.520700 2.515353 0.000000 1.8982484 0.2670639 0.2533991 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6092 LenP2D= 20195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.350838664690 -612.311949713422 0.038888951269 -612.589232208865 -0.277282495444 -612.584708145307 0.004524063558 -612.665202126630 -0.080493981323 -612.703861352259 -0.038659225628 -612.704578342649 -0.000716990390 -612.704673093918 -0.000094751269 -612.704680524281 -0.000007430363 -612.704741506758 -0.000060982478 -612.704740974682 0.000000532077 -612.704741839656 -0.000000864974 -612.704741841120 -0.000000001464 -612.704741868391 -0.000000027271 -612.704741869433 -0.000000001042 -612.704741869477 -0.000000000044 -612.704741869472 0.000000000004 -612.704741869 17 6.100098578655e+02 -3.149748559786e+03 1.065446220750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.22501968e-01 1.32273318e+00 4.28915225e-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 30 8 7 7 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 1 0.002273564 -0.062448832 -0.010607168 0.000979317 -0.011615524 -0.013675861 -0.002151124 -0.008699663 0.001822842 -0.005039917 -0.005715997 0.003571851 -0.002224864 -0.006168443 0.014366428 0.002500943 -0.007937901 -0.004151638 -0.006293023 -0.000237945 -0.001206002 -0.002110987 0.067711487 0.017098629 -0.018330915 0.010508934 0.004124715 -0.001272076 -0.001501797 -0.000103889 -0.008815421 -0.014154028 -0.001599977 0.007232284 0.008775241 0.000784455 0.004722758 -0.006080910 -0.002238201 0.010407291 -0.003740952 -0.003318859 0.005375140 0.004062232 0.001343318 -0.000237943 -0.000909845 -0.003614024 0.002457329 0.010619495 -0.000994034 -0.004829876 0.000823853 -0.005440528 0.000737307 -0.002818157 0.000554198 0.004728754 0.006237176 0.000006073 0.007259115 0.005531062 -0.001101073 -0.004018335 0.001317988 0.006267872 -0.002798653 0.000895425 -0.004833466 0.003133034 0.005474378 0.002460765 -0.001803890 -0.000101777 0.000233071 -0.003244111 0.006890941 0.002204865 0.001996786 0.004464448 0.000467005 0.002957236 0.003211426 0.000149607 0.000662522 -0.003520922 -0.000983141 0.005747758 -0.000871393 -0.001587835 0.067711487 0.011310138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.715087404671 -612.715125067505 -0.000037662834 -612.715170598412 -0.000045530907 -612.715162880789 0.000007717623 -612.715171436345 -0.000008555555 -612.715171725681 -0.000000289337 -612.715171757004 -0.000000031323 -612.715171759815 -0.000000002810 -612.715171759927 -0.000000000113 -612.715171759952 -0.000000000025 -612.715171760 10 6.095571047584e+02 -3.121716136386e+03 1.051703546018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.727459 -14.038590 -14.024302 -10.028285 -9.951708 -9.928788 -9.906757 -9.904961 -9.903921 -9.899127 -9.895875 -9.891159 -9.889514 -9.876231 -0.957806 -0.864446 -0.838410 -0.763430 -0.722782 -0.674238 -0.669759 -0.625000 -0.614206 -0.571697 -0.553796 -0.531196 -0.511432 -0.500043 -0.477419 -0.437276 -0.425948 -0.406624 -0.393387 -0.385096 -0.383122 -0.380361 -0.372920 -0.369428 -0.349543 -0.336615 -0.326654 -0.321147 -0.313743 -0.299914 -0.297638 -0.289250 -0.287944 -0.265411 -0.220750 -0.213549 -0.210110 -0.185217 -0.032743 -0.031235 0.019310 0.024561 0.073701 0.094529 0.097094 0.109936 0.111412 0.114741 0.127533 0.128699 0.137083 0.143010 0.147047 0.154654 0.161888 0.164384 0.175283 0.176644 0.184958 0.194514 0.198314 0.202494 0.210528 0.228218 0.234125 0.244540 0.262759 0.265743 0.281173 0.284141 0.291637 0.294651 0.302543 0.310232 0.325541 0.329098 0.330405 0.335938 0.342266 0.344415 0.356701 0.366846 0.371150 0.379766 0.390534 0.395395 0.402953 0.406364 0.414895 0.419537 0.436454 0.439390 0.443939 0.457222 0.471977 0.475718 0.487134 0.495802 0.521613 0.545768 0.593232 0.601352 0.612203 0.614574 0.632912 0.650115 0.664306 0.672926 0.700867 0.717399 0.783675 0.804057 0.813811 0.837583 0.863873 0.888679 0.906250 0.915590 0.947692 0.959734 0.967026 0.968439 0.999390 1.024550 1.034630 1.046457 1.058775 1.094366 1.114077 1.119896 1.128870 1.136879 1.156508 1.175689 1.201701 1.218346 1.254702 1.288793 1.336853 1.372199 1.432460 1.460164 1.523656 1.737208 22.293013 22.398716 22.491368 22.552232 22.563679 22.611734 22.629781 22.638642 22.660188 22.680725 22.776451 31.475987 31.522551 41.569204 29.117579 22.045084 22.046168 15.960261 15.957484 15.958775 15.960009 15.954969 15.956303 15.955930 15.956257 15.954602 15.957317 15.957158 2.326665 2.192099 1.931745 1.544292 1.426823 1.652903 1.618012 1.560588 1.354109 1.611379 1.453840 1.568840 1.404412 1.539308 1.270570 1.229389 1.155652 1.270507 1.345402 1.293205 1.167520 1.290657 1.149298 1.258430 2.114848 1.095261 1.117948 1.130522 1.424721 1.282906 1.368446 1.230597 1.206428 1.448007 1.154663 2.022278 2.293347 1.535041 1.517155 1.517159 2.119066 1.302599 1.305135 1.254703 1.347303 1.292652 1.646405 1.170953 1.301659 1.294605 1.166426 1.239772 1.216700 1.149980 1.277635 1.284641 1.167118 1.324407 1.191839 1.268519 1.434301 1.603801 1.367795 1.063112 1.290380 1.638665 1.279021 1.323958 1.291919 1.394399 1.276710 1.418321 1.410396 1.660075 1.639758 1.695664 1.826706 1.354877 1.510639 1.717364 2.179618 1.562854 1.791646 1.831338 1.926796 1.676599 1.587865 1.879148 1.741203 2.198092 2.029170 2.007476 2.350078 2.140803 2.177945 1.888784 1.988589 2.001434 2.971805 1.956926 2.033996 2.141874 2.203729 2.371955 2.739050 2.285934 2.088792 2.210620 2.440833 2.827678 2.662302 2.831407 2.827985 2.729602 2.899146 2.835005 2.891699 2.884593 2.897007 2.950998 2.899480 3.125247 2.931707 2.979512 2.786435 2.725556 2.707308 2.709171 2.747827 2.665862 2.661736 2.630900 2.659800 2.634447 2.614774 2.806662 2.601505 2.697688 2.751652 2.984388 3.609925 3.262837 3.595217 5.052713 57.409449 57.394972 57.414317 57.408271 57.406196 57.398106 57.397274 57.391651 57.371988 57.396141 57.381157 80.071686 80.073238 105.845401 6.095571047584D+02 PT1706.600S 2018-03-30T19:49:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N 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 H -0.259346 -0.394368 -0.512024 -0.020872 -0.431709 -0.710117 -0.713089 0.293702 0.473183 -0.462215 -0.334930 -0.198973 -0.229417 -0.263132 0.198467 0.214194 0.259729 0.218159 0.250746 0.204423 0.192991 0.220943 0.229367 0.269779 0.288996 0.223811 0.307830 0.225938 0.228045 0.229888 0.00000 -9.92879 -9.90676 -9.90496 -9.90392 -9.89913 -9.89587 -9.89116 -9.88951 -9.87623 -0.95781 -0.86445 -0.83841 -0.76343 -0.72278 -0.67424 -0.66976 -0.62500 -0.61421 -0.57170 -0.55380 -0.53120 -0.51143 -0.50004 -0.47742 -0.43728 -0.42595 -0.40662 -0.39339 -0.38510 -0.38312 -0.38036 -0.37292 -0.36943 -0.34954 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13249 0.85922 0.96953 0.85967 1.29226 1.01439 1.08278 0.44651 0.23020 0.40942 1.15911 0.83123 0.81667 0.71418 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26.9046 -5.6080 -3.4130 -2.6463 -2.8834 4.9520 3.0375 -4754.5193 -558.6226 -352.8309 47.4754 -62.0751 25.8594 -8.1758 10.1850 -29.2550 -900.6181 -933.9604 -157.8075 7.2352 -8.2800 -3.2401 0 -612.7151718 9.404E-9 1.896E-5 5.3532993,0.1427708,-5.4960702,-1.404281,-2.4698864,2.8961987 C01 [X(C11H16N2O1)] -0.7352081 1.5142309 0.3107554 @ -0.000005723 -0.000000779 -0.000008304 0.000002995 0.000012585 -0.000059942 -0.000066783 0.000039243 -0.000020843 -0.000002137 0.000028962 0.000016136 -0.000025236 -0.000027768 -0.000013824 -0.000012097 0.000009661 0.000012517 0.000010342 -0.000023881 0.000016883 0.000009883 -0.000032528 0.000050879 0.000054309 -0.000026630 0.000007157 -0.000041249 0.000023637 0.000021818 -0.000013497 -0.000005545 -0.000036108 0.000023425 -0.000009759 -0.000009804 -0.000011342 -0.000027453 -0.000000882 0.000017199 0.000024694 0.000005767 0.000004980 0.000002702 0.000001754 -0.000000809 -0.000016302 0.000010762 -0.000008013 0.000006842 0.000008524 -0.000000573 -0.000017157 -0.000001316 0.000010949 -0.000015628 -0.000003831 0.000009767 0.000007989 -0.000004200 0.000009515 0.000024212 -0.000000231 0.000000541 -0.000001521 -0.000003260 -0.000002053 0.000004019 -0.000016387 -0.000007993 0.000010999 0.000011182 0.000012312 -0.000002412 -0.000007129 0.000005511 -0.000000020 0.000009399 0.000004307 0.000006109 0.000019454 0.000007138 0.000004586 0.000001149 0.000006940 0.000001150 -0.000002953 0.000007392 -0.000000009 -0.000004368 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000282872 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26250.inp" -scrdir="/scratch/" chk=000282872-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 000282872 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 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 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 (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| 0.000222 0.000058 0.093461 0.031560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.853193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.7403098307 172 400 172 52 52 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339612 0.000000 2.366545 2.342025 0.000000 3.848480 2.541215 4.668848 0.000000 2.857945 1.470889 3.728321 1.555149 0.000000 3.642188 3.085961 4.627196 1.545075 2.562298 0.000000 4.960448 3.091644 5.120180 1.547802 2.569195 2.554746 0.000000 1.268098 1.397443 1.408778 3.545733 2.503707 3.579066 4.314884 0.000000 2.998333 3.717032 1.421982 5.944969 5.026310 5.683071 6.470230 2.544621 0.000000 4.399209 4.740198 2.427619 7.018337 6.153650 6.793312 7.308936 3.779338 1.422898 0.000000 2.913837 4.444562 2.503719 6.437683 5.519587 5.987562 7.227073 3.073592 1.421489 2.456325 0.000000 5.395092 6.070926 3.730265 8.305524 7.444461 7.956945 8.660817 4.992881 2.458669 1.409267 2.836534 0.000000 4.274840 5.840710 3.772188 7.822238 6.930585 7.283372 8.590065 4.480675 2.444828 2.811650 1.411613 2.437100 0.000000 5.355572 6.545495 4.265305 8.669203 7.790523 8.181915 9.242607 5.287166 2.845030 2.449288 2.464528 1.414434 1.413805 0.000000 4.513937 3.442250 5.635927 1.110964 2.139832 2.169683 2.165165 4.411064 6.890684 8.024183 7.273652 9.294755 8.658081 9.586729 0.000000 3.693399 2.110171 4.360072 2.189745 1.108736 3.514727 2.809070 3.262973 5.693245 6.734470 6.268888 8.055353 7.670912 8.476029 2.442045 0.000000 2.359764 2.069921 3.909855 2.190998 1.103914 2.777066 3.520900 2.524565 5.025726 6.297237 5.236195 7.482536 6.618294 7.631200 2.472834 1.791192 0.000000 4.712047 4.104214 5.605405 2.198036 3.527944 1.105779 2.788928 4.645317 6.626065 7.668057 6.931089 8.806800 8.175444 9.042914 2.531373 4.361296 3.789779 0.000000 3.275073 3.422024 4.780464 2.201245 2.802835 1.104506 3.521513 3.602078 5.686859 6.926872 5.731449 7.994975 6.989751 8.032605 2.514747 3.795623 2.562041 1.793092 0.000000 3.333835 2.792173 3.876418 2.194993 2.837807 1.105914 2.838221 3.076997 4.862587 5.879700 5.265008 7.026209 6.520653 7.314701 3.097175 3.862028 3.151922 1.788805 1.781419 0.000000 4.819549 2.849162 4.513024 2.202507 2.888516 2.806340 1.107616 3.978029 5.828447 6.521807 6.718776 7.871876 8.031842 8.553965 3.098162 3.261814 3.886247 3.117780 3.835274 2.639577 0.000000 5.466839 3.394773 5.533737 2.210448 2.796368 3.526775 1.107118 4.754368 6.939812 7.728810 7.769559 9.118321 9.150657 9.767009 2.533950 2.582139 3.809514 3.817460 4.383076 3.848630 1.795749 0.000000 5.817420 4.124705 6.053281 2.198903 3.530191 2.817352 1.105194 5.260408 7.352347 8.171030 8.066515 9.493234 9.402078 10.059076 2.501851 3.793879 4.363698 2.598080 3.820848 3.216870 1.779325 1.786999 0.000000 3.247931 1.020571 2.503860 2.943672 2.147449 3.617027 2.960943 2.107543 3.921877 4.679994 4.907195 6.074558 6.246133 6.755133 3.898267 2.466600 2.983034 4.504883 4.175651 3.212269 2.472221 3.122522 4.013225 0.000000 3.246115 2.455090 1.022257 4.785662 3.925932 4.916600 4.925385 2.085245 2.069498 2.521507 3.376725 3.928154 4.514309 4.750277 5.803351 4.411732 4.358549 5.826100 5.273821 4.133596 4.185334 5.240780 5.866720 2.179994 0.000000 4.909650 4.717494 2.636721 6.996303 6.184061 6.913869 7.057881 4.043162 2.187786 1.098601 3.452323 2.174138 3.910246 3.442015 8.038492 6.665855 6.510242 7.746627 7.210312 5.983660 6.187895 7.396766 7.916402 4.421395 2.279128 0.000000 2.189546 4.165149 2.746817 5.915865 5.002615 5.428243 6.897976 2.775190 2.173660 3.441371 1.091211 3.927683 2.189336 3.458316 6.645453 5.795844 4.539794 6.391742 5.009930 4.856215 6.541580 7.462917 7.715897 4.827378 3.748160 4.348757 0.000000 6.429615 6.905286 4.596100 9.155173 8.322831 8.839824 9.379785 5.929517 3.447086 2.169184 3.932337 1.095841 3.435009 2.182325 10.174414 8.886338 8.441170 9.652743 8.953290 7.871409 8.523077 9.802913 10.196112 6.786610 4.607035 2.492231 5.023448 0.000000 4.698744 6.547462 4.661280 8.368023 7.496075 7.741467 9.269127 5.154039 3.432712 3.907733 2.164008 3.432398 1.096100 2.177224 9.124414 8.263770 7.043564 8.611496 7.306819 7.058781 8.790896 9.862658 10.050441 7.064372 5.485934 5.006333 2.509352 4.344993 0.000000 6.368625 7.637214 5.360283 9.735620 8.867483 9.196673 10.320221 6.366226 3.940119 3.442852 3.455307 2.183640 2.184665 1.095095 10.644327 9.556427 8.673171 10.032424 9.011189 8.324850 9.621770 10.857790 11.119276 7.848195 5.824532 4.347103 4.363780 2.520701 2.515353 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,14,12,13,10,11,5,4,9,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8982484 0.2670639 0.2533991 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= 6786 NPrTT= 34272 LenC2= 6092 LenP2D= 20195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.363771827458 -612.259727349526 0.104044477932 -612.582734757335 -0.323007407809 -612.617566331500 -0.034831574166 -612.691200413047 -0.073634081547 -612.713800605463 -0.022600192416 -612.715007216482 -0.001206611019 -612.715105565027 -0.000098348545 -612.715111860380 -0.000006295353 -612.715110818955 0.000001041426 -612.715109993738 0.000000825217 -612.715111118692 -0.000001124954 -612.715111106865 0.000000011827 -612.715111134174 -0.000000027309 -612.715111135350 -0.000000001176 -612.715111135404 -0.000000000053 -612.715111135414 -0.000000000010 -612.715111135 17 6.095574081362e+02 -3.121716499931e+03 1.051703670829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282519. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.33D+02 1.13D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.65D+01 2.24D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.94D-01 7.61D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 6.40D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.66D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.83D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.29D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.582 3.336 132.516 -14.730 0.630 82.031 319.457 7.445 275.434 -35.096 4.250 124.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.400S 2018-03-30T19:55:46.000+02:00 -18.72746 -14.03859 -14.02429 -10.02828 -9.95171 -9.92878 -9.90674 -9.90495 -9.90392 -9.89912 -9.89588 -9.89116 -9.88951 -9.87622 -0.95780 -0.86444 -0.83841 -0.76342 -0.72278 -0.67424 -0.66976 -0.62500 -0.61421 -0.57170 -0.55380 -0.53120 -0.51143 -0.50004 -0.47741 -0.43727 -0.42594 -0.40662 -0.39339 -0.38510 -0.38312 -0.38036 -0.37292 -0.36943 -0.34954 -0.33662 -0.32665 -0.32115 -0.31374 -0.29991 -0.29764 -0.28925 -0.28794 -0.26541 -0.22075 -0.21355 -0.21011 -0.18522 -0.03275 -0.03123 0.01931 0.02456 0.07370 0.09454 0.09710 0.10994 0.11141 0.11474 0.12753 0.12870 0.13709 0.14301 0.14705 0.15466 0.16189 0.16438 0.17529 0.17665 0.18496 0.19452 0.19831 0.20250 0.21053 0.22822 0.23411 0.24454 0.26276 0.26577 0.28117 0.28414 0.29164 0.29465 0.30254 0.31023 0.32554 0.32910 0.33040 0.33600 0.34225 0.34440 0.35670 0.36685 0.37118 0.37974 0.39054 0.39544 0.40299 0.40638 0.41491 0.41956 0.43645 0.43941 0.44392 0.45723 0.47198 0.47571 0.48714 0.49580 0.52162 0.54574 0.59327 0.60133 0.61223 0.61458 0.63289 0.65016 0.66435 0.67292 0.70087 0.71740 0.78367 0.80407 0.81381 0.83760 0.86388 0.88868 0.90626 0.91558 0.94770 0.95973 0.96703 0.96845 0.99942 1.02456 1.03464 1.04646 1.05878 1.09439 1.11409 1.11990 1.12888 1.13689 1.15651 1.17569 1.20171 1.21835 1.25470 1.28877 1.33690 1.37221 1.43248 1.46015 1.52366 1.73722 22.29301 22.39872 22.49138 22.55223 22.56368 22.61174 22.62980 22.63864 22.66020 22.68073 22.77645 31.47599 31.52256 41.56920 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 O N N 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 H -0.296495 -0.424161 -0.494815 -0.017656 -0.393255 -0.684101 -0.711842 0.296664 0.478952 -0.449917 -0.344535 -0.198202 -0.213681 -0.261654 0.199279 0.215002 0.258228 0.206788 0.228635 0.213590 0.198959 0.210929 0.225589 0.282138 0.283813 0.211398 0.307485 0.222873 0.223629 0.226364 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 O N N C C C C C C C C C C C -0.296495 -0.142023 -0.211002 0.181623 0.079975 -0.035089 -0.076365 0.296664 0.478952 -0.238519 -0.037050 0.024671 0.009948 -0.035290 0.00000 7.48728320e-01 1.53934505e+00 3.72022529e-03 2.05582057e+02 3.33630786e+00 1.32515659e+02 -1.47303499e+01 6.30487339e-01 8.20314552e+01 -17.1375 -10.3334 -4.7928 -0.0006 -0.0006 0.0003 24.5136 32.9481 47.5879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8494 32.0062 47.4035 65.3945 86.3281 130.6383 190.0982 225.4462 232.5020 237.1691 270.1568 320.2175 337.3124 360.9246 368.4578 388.1733 407.1780 509.6645 562.4141 588.9691 608.6276 620.9076 695.6809 702.1118 708.6822 763.4979 777.0952 831.2947 837.6105 886.3758 910.4417 916.4254 951.3972 957.9759 967.4180 979.4372 984.3662 996.8889 1024.6907 1057.8568 1088.7893 1130.6182 1145.6820 1170.8056 1187.5118 1188.1891 1211.2552 1258.6171 1268.4181 1306.3581 1318.7425 1331.2550 1361.0706 1374.1084 1383.2534 1393.8925 1426.6222 1451.0877 1462.3788 1472.8933 1481.6934 1483.3951 1487.6964 1493.5056 1513.6277 1598.7933 1616.7206 1645.6849 2962.8108 2964.7529 2978.4385 2983.0157 3053.6565 3067.6639 3070.8737 3073.3895 3084.2049 3102.7963 3129.6007 3141.0566 3163.7189 3194.0990 3523.6211 3553.9936 3.7574 3.6928 2.5991 5.5225 4.9524 3.4329 1.0931 3.4036 2.5175 1.1186 4.5658 3.9773 3.8558 1.8597 1.7396 1.8946 2.9288 2.6113 3.0668 1.3278 4.5622 4.2448 1.9943 9.0695 4.9448 1.7008 3.3492 4.7885 1.2769 1.7434 1.4298 1.3283 1.5570 2.0702 1.3464 3.0034 4.9369 1.3011 2.2405 1.9330 1.5614 2.4204 2.0068 1.0510 1.1955 1.7685 1.8810 1.1700 2.1416 1.6198 1.4827 1.5291 1.2717 1.2274 4.6669 1.2551 2.3684 1.0950 1.0588 1.0531 1.1012 1.5583 1.4712 1.4671 2.2365 5.7322 5.8263 4.2999 1.0400 1.0739 1.0401 1.0672 1.0993 1.0984 1.0976 1.0986 1.0994 1.0884 1.0865 1.0932 1.0997 1.0949 1.0760 1.0768 0.0013 0.0022 0.0034 0.0139 0.0217 0.0345 0.0233 0.1019 0.0802 0.0371 0.1963 0.2403 0.2585 0.1427 0.1391 0.1682 0.2861 0.3996 0.5715 0.2714 0.9957 0.9642 0.5687 2.6342 1.4632 0.5841 1.1916 1.9497 0.5278 0.8070 0.6983 0.6572 0.8303 1.1193 0.7424 1.6976 2.8185 0.7618 1.3860 1.2745 1.0906 1.8229 1.5519 0.8488 0.9933 1.4711 1.6259 1.0920 2.0300 1.6287 1.5192 1.5967 1.3881 1.3654 5.2611 1.4367 2.8400 1.3584 1.3341 1.3460 1.4244 2.0203 1.9184 1.9281 3.0189 8.6329 8.9725 6.8612 5.3791 5.5617 5.4365 5.5950 6.0394 6.0903 6.0983 6.1141 6.1615 6.1739 6.2698 6.3549 6.4853 6.5817 7.8710 8.0134 0.0599 0.7880 0.2129 9.1374 4.6957 2.0675 0.5854 0.5296 0.6715 0.4745 13.3543 0.2765 0.6869 4.3057 31.0119 8.4875 0.0480 57.4500 13.2745 118.4994 6.4210 4.4820 52.5209 5.9936 3.2643 92.6823 7.3330 3.0244 0.1590 3.7218 13.6732 1.8760 0.5744 6.2055 0.1439 0.3377 2.9130 3.2769 11.9033 12.5496 14.3787 8.5287 8.5572 0.7694 0.9755 30.4696 268.5435 103.5951 10.8258 23.4054 65.8678 20.2894 2.8404 24.3329 72.4995 18.0965 57.2040 21.8949 12.1070 5.4638 7.2491 289.8306 7.3624 74.0069 556.5783 41.4842 67.1817 146.3741 24.2553 21.0051 56.1878 57.6978 51.9545 7.0643 7.3692 99.7182 32.7648 19.7175 0.3780 34.6809 25.9261 8.8008 5.0199 17.2200 8 7 7 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 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