Gaussian 09 GINC-KIMIK2125 CBGUSER 000066026 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17692.inp" -scrdir="/scratch/" chk=000066026.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 14 6 4 5 7 12 8 13 10 11 9 15 9 16 17 18 19 20 21 22 23 1.3457 1.4045 1.0126 1.2983 1.3979 1.3979 1.3948 1.0872 1.3948 1.0869 1.5097 1.5087 1.3948 1.086 1.3949 1.0861 1.0861 1.0931 1.093 1.093 1.0937 1.0939 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 7 3 3 8 2 2 10 4 4 9 5 5 9 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 14 14 6 4 5 5 7 12 12 8 13 13 10 11 11 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 120.5388 122.0624 117.3975 117.3251 120.2278 120.1991 119.5731 120.2193 120.5615 119.2191 120.2078 121.8436 117.9486 125.3339 117.6789 116.9871 119.9909 120.0124 119.9967 120.0009 120.0383 119.9609 120.0079 119.9923 119.9997 109.4124 109.928 109.4017 109.3063 109.5012 109.2774 111.2909 110.3492 109.5253 110.8025 107.2585 107.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 2 2 14 14 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 2 2 2 11 11 11 2 2 2 10 10 10 4 4 15 15 5 5 16 16 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 3 3 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 6 6 4 5 4 5 10 11 7 12 7 12 8 13 8 13 9 15 9 15 9 16 9 16 18 19 20 18 19 20 21 22 23 21 22 23 8 17 8 17 7 17 7 17 149.9926 -30.4263 -179.954 0.0724 0.4459 -179.5277 179.9947 -0.0331 -179.9626 0.0328 0.0113 -179.9933 179.9673 -0.0302 -0.0066 179.996 -0.0133 -179.9977 179.9913 0.0068 0.0039 179.9987 -179.9986 -0.0037 -121.0634 -1.0214 118.9783 58.9642 179.0063 -60.994 -54.7636 68.6767 -173.1905 125.2109 -111.3487 6.784 0.0105 -179.9913 179.995 -0.0069 -0.0058 179.996 179.9993 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3848 LenP2D= 13452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.14D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00632 0.01096 0.01351 0.01644 0.01968 0.02117 0.02135 0.02140 0.02146 0.02156 0.02157 0.02158 0.02160 0.02222 0.05878 0.07036 0.07141 0.07182 0.07489 0.15272 0.15602 0.15998 0.16000 0.16000 0.16000 0.16002 0.16017 0.16033 0.16233 0.16498 0.17119 0.21907 0.22003 0.22046 0.23423 0.23495 0.25000 0.25655 0.30914 0.32615 0.33365 0.34320 0.34378 0.34465 0.34556 0.34582 0.34894 0.35143 0.35194 0.35247 0.35275 0.35309 0.42129 0.42272 0.45064 0.45559 0.46022 0.46268 0.46473 0.47181 0.57628 0.73248 RFO step: Lambda=-5.39885145D-08. 1 2 3 0.00109454 0.00000149 0.00000000 0.00000082 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.61279 2.66333 1.94019 2.49415 2.68762 2.68583 2.66505 2.07532 2.66403 2.06441 2.85518 2.87631 2.67361 2.07140 2.67566 2.07185 2.06934 2.09405 2.08195 2.09415 2.09773 2.09758 2.08118 2.10121 2.11832 2.06361 2.07300 2.07455 2.12047 2.08817 2.09561 2.09363 2.09395 2.08604 2.07378 2.12336 2.04208 2.16640 2.07471 2.10463 2.08250 2.09605 2.11464 2.07821 2.09034 2.07728 2.10208 2.10382 1.94123 1.92107 1.94103 1.89671 1.86546 1.89667 1.95075 1.95103 1.93352 1.87389 1.87540 1.87550 3.13485 0.00389 -3.14075 0.00039 -0.00946 3.13168 3.14061 -0.00144 3.14051 -0.00061 -0.00063 3.14143 -3.14052 0.00026 0.00062 3.14140 0.00024 -3.14128 3.14137 -0.00015 -0.00021 3.14128 -3.14097 0.00052 -2.10377 -0.00063 2.10234 1.03826 3.14140 -1.03881 -1.04995 1.05108 -3.14087 2.09117 -2.09098 0.00025 0.00016 3.14158 -3.14150 -0.00009 -0.00018 3.14159 3.14151 0.00010 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00002 -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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00004 -0.00018 -0.00001 -0.00007 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00022 0.00000 0.00000 -0.00006 0.00001 -0.00002 -0.00004 0.00000 0.00006 -0.00007 -0.00005 -0.00005 0.00003 0.00006 -0.00008 0.00012 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00013 0.00018 -0.00031 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00007 -0.00013 0.00002 0.00003 0.00000 -0.00021 0.00008 -0.00033 0.00013 0.00033 0.00003 0.00151 -0.00136 -0.00140 -0.00176 0.00139 0.00103 0.00008 -0.00001 -0.00036 -0.00034 -0.00001 0.00002 0.00036 0.00041 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00021 0.00028 0.00025 0.00030 0.00038 0.00034 0.00040 0.00047 0.00034 0.00030 0.00037 0.00024 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00004 -0.00004 0.00001 0.00004 -0.00012 -0.00007 0.00007 0.00006 0.00004 0.00001 0.00001 0.00001 0.00004 0.00011 -0.00011 0.00004 0.00000 0.00003 0.00000 0.00001 0.00007 -0.00002 -0.00007 0.00000 0.00005 0.00002 -0.00005 -0.00009 0.00016 -0.00004 0.00003 -0.00006 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00006 0.00009 0.00011 -0.00015 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00003 0.00021 -0.00006 -0.00010 -0.00002 0.00004 0.00002 0.00013 -0.00011 -0.00010 0.00001 0.00033 -0.00144 -0.00061 -0.00060 0.00111 0.00112 0.00019 0.00059 -0.00014 -0.00024 -0.00015 -0.00025 0.00011 0.00026 0.00012 0.00027 0.00004 -0.00004 0.00014 0.00005 0.00000 -0.00007 -0.00015 -0.00022 0.00059 0.00050 0.00060 0.00021 0.00011 0.00021 -0.00136 -0.00146 -0.00135 -0.00095 -0.00105 -0.00094 0.00008 0.00009 0.00017 0.00018 -0.00011 -0.00011 -0.00004 -0.00004 0.00001 -0.00006 -0.00003 -0.00011 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00012 0.00012 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00001 -0.00003 -0.00002 -0.00003 0.00008 0.00008 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00006 0.00024 0.00003 -0.00027 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00009 -0.00004 -0.00008 -0.00002 -0.00017 0.00009 -0.00020 0.00002 0.00023 0.00005 0.00185 -0.00280 -0.00201 -0.00236 0.00250 0.00215 0.00027 0.00058 -0.00050 -0.00058 -0.00015 -0.00023 0.00048 0.00067 0.00012 0.00032 0.00005 -0.00003 0.00012 0.00005 0.00002 -0.00003 -0.00018 -0.00023 0.00080 0.00078 0.00085 0.00051 0.00049 0.00056 -0.00096 -0.00098 -0.00100 -0.00065 -0.00067 -0.00069 0.00009 0.00004 0.00016 0.00012 -0.00012 -0.00008 -0.00008 -0.00003 2.61280 2.66327 1.94016 2.49404 2.68767 2.68580 2.66501 2.07532 2.66405 2.06443 2.85530 2.87643 2.67365 2.07140 2.67563 2.07185 2.06933 2.09408 2.08193 2.09414 2.09766 2.09759 2.08115 2.10119 2.11829 2.06369 2.07308 2.07454 2.12044 2.08820 2.09558 2.09361 2.09399 2.08601 2.07375 2.12342 2.04231 2.16643 2.07444 2.10462 2.08250 2.09606 2.11466 2.07815 2.09038 2.07729 2.10206 2.10384 1.94122 1.92112 1.94112 1.89666 1.86538 1.89665 1.95059 1.95112 1.93331 1.87391 1.87564 1.87555 3.13669 0.00108 3.14043 -0.00197 -0.00696 3.13383 3.14089 -0.00086 3.14001 -0.00118 -0.00079 3.14120 -3.14005 0.00094 0.00074 -3.14147 0.00029 -3.14130 3.14149 -0.00011 -0.00019 3.14125 -3.14116 0.00029 -2.10297 0.00015 2.10319 1.03877 -3.14129 -1.03826 -1.05090 1.05010 3.14131 2.09053 -2.09165 -0.00044 0.00025 -3.14157 -3.14134 0.00003 -0.00030 3.14151 3.14144 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000012 0.004612 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108892e-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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 14 6 4 5 7 12 8 13 10 11 9 15 9 16 17 18 19 20 21 22 23 1.3826 1.4094 1.0267 1.3198 1.4222 1.4213 1.4103 1.0982 1.4097 1.0924 1.5109 1.5221 1.4148 1.0961 1.4159 1.0964 1.095 1.1081 1.1017 1.1082 1.1101 1.11 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 3 3 7 3 3 8 2 2 10 4 4 9 5 5 9 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 14 14 6 4 5 5 7 12 12 8 13 13 10 11 11 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 120.3903 121.3708 118.2362 118.7742 118.8628 121.494 119.6432 120.0693 119.9562 119.9745 119.5216 118.8187 121.6597 117.0023 124.1257 118.8719 120.5863 119.3186 120.0951 121.16 119.0725 119.7675 119.0196 120.4403 120.5401 111.224 110.0694 111.2128 108.6732 106.8828 108.6714 111.77 111.7857 110.7823 107.366 107.4528 107.4584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 14 2 2 14 14 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 2 2 2 11 11 11 2 2 2 10 10 10 4 4 15 15 5 5 16 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 3 3 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 6 6 4 5 4 5 10 11 7 12 7 12 8 13 8 13 9 15 9 15 9 16 9 16 18 19 20 18 19 20 21 22 23 21 22 23 8 17 8 17 7 17 7 179.6135 0.2228 180.0485 0.0226 -0.542 179.4321 179.9438 -0.0827 179.9382 -0.0348 -0.0364 179.9906 -179.9386 0.0151 0.0353 -180.0109 0.014 -179.9819 179.987 -0.0088 -0.0122 179.9822 -179.9646 0.0298 -120.5372 -0.0361 120.4554 59.4879 -180.011 -59.5195 -60.1575 60.2226 180.0414 119.8155 -119.8044 0.0144 0.0093 -180.0008 -179.9949 -0.005 -0.0102 179.9999 179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.345672 0.000000 1.404519 2.388353 0.000000 2.429765 3.660265 1.397919 0.000000 2.429386 2.791862 1.397886 2.416013 0.000000 2.258402 1.298301 3.501566 4.648033 3.996835 0.000000 3.705431 4.809470 2.421261 1.394831 2.789877 5.880751 0.000000 3.705098 4.186565 2.421104 2.789624 1.394845 5.380800 2.416019 0.000000 4.200146 5.019434 2.795627 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0.00698 0.00655 -0.00363 0.00629 -0.00012 0.02520 -0.00301 0.00898 -0.02080 0.00564 0.01642 -0.01205 -0.00930 0.00637 -0.07402 -0.02765 -0.06691 0.02653 0.01981 -0.10546 -0.05987 0.09150 0.00489 0.02975 -0.01716 0.02561 -0.02937 -0.03720 -0.04054 0.03034 -0.04528 0.03765 -0.55586 -0.24762 0.10392 -0.81953 0.07335 -0.04508 -0.03515 0.27586 -0.71747 -0.95193 -0.21558 0.06218 0.35459 0.77733 -0.28936 0.12272 0.48951 0.01701 -0.49017 0.47126 -0.02747 0.53116 0.55568 -1.15251 0.56628 -0.09149 -0.71030 0.25387 0.42396 0.69350 0.42151 -0.26835 -0.99950 0.28983 -0.02922 0.46159 0.04384 -0.60161 0.06760 -0.02211 0.10432 0.17746 0.19534 0.45888 0.05250 -0.49269 0.27513 0.39756 0.61475 -0.15119 -0.40113 -0.09479 0.09735 -0.10297 0.02886 -0.09080 -0.95456 0.80062 -0.01308 -1.04204 -0.32647 -0.10307 0.53756 0.64150 -0.28336 -0.47958 0.32632 1.88978 -0.35479 0.91637 -0.67084 0.46998 0.25715 0.40842 1.29336 -1.11484 -0.24018 0.81803 0.11234 -0.09359 -0.00525 -0.04525 0.02234 -0.00453 -0.07199 -0.10632 0.00734 0.00761 -0.00545 0.04067 0.00765 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15903 0.83118 0.81997 0.73514 0.95532 0.95584 1.22310 0.13752 0.15396 0.47951 1.15973 0.83031 0.89017 0.74154 0.93266 1.07931 0.91113 -0.01820 0.19452 0.26458 1.17437 0.81408 0.77220 0.25173 0.83201 0.95749 0.80534 -0.06545 -0.18175 0.17961 1.17428 0.81415 0.74608 0.51140 0.92052 0.92225 0.81469 0.10136 0.15424 0.26939 1.17429 0.81413 0.75016 0.51387 0.93992 0.92049 0.79160 0.09092 0.13974 0.24270 1.17438 0.81429 0.76628 0.31441 0.88668 0.88147 0.78784 -0.02488 0.05653 0.19864 1.17439 0.81415 0.75726 0.49655 0.92455 0.93543 0.76263 0.03925 0.06253 0.23663 1.17439 0.81411 0.75660 0.50880 0.92279 0.94201 0.75584 -0.03396 0.12400 0.24445 1.17435 0.81418 0.75230 0.50525 0.93650 0.91308 0.78690 0.15363 -0.02025 0.25233 1.17418 0.81431 0.72818 0.69947 0.89655 0.91747 0.93101 0.18228 0.20690 0.21152 1.17415 0.81430 0.72619 0.70142 0.94157 0.89502 0.91979 0.28040 0.15165 0.21145 0.52026 0.26023 0.51435 0.21289 0.50295 0.20912 0.52095 0.25323 0.52098 0.25205 0.52087 0.25132 0.51254 0.25852 0.51071 0.24044 0.51216 0.25555 0.50951 0.23751 0.51334 0.25901 0.51357 0.24168 -2.2235 -1.9835 -0.5767 3.0349 -55.7069 -59.5847 -70.2654 2.2722 0.4825 -1.9751 6.1455 2.2676 -8.4131 2.2722 0.4825 -1.9751 5.2830 2.5493 2.5265 12.6231 -0.4822 -5.9134 -2.9301 -0.2976 2.6187 0.2808 -2434.9622 -457.5238 -116.8867 -7.0850 -17.3432 -2.2403 -9.6983 -0.1530 -0.3665 -495.8627 -482.4404 -106.7890 -8.3625 -8.4371 0.8400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382628 0.000000 1.409371 2.422720 0.000000 2.438075 3.709296 1.422228 0.000000 2.469668 2.851382 1.421282 2.458113 0.000000 2.326046 1.319848 3.617619 4.763953 4.171008 0.000000 3.730601 4.875992 2.453888 1.410281 2.831847 6.035709 0.000000 3.746010 4.260326 2.445817 2.819382 1.409745 5.579537 2.439268 0.000000 4.251885 5.109869 2.842822 2.453801 2.461255 6.389173 1.414814 1.415896 0.000000 3.698662 2.415698 4.837010 6.107567 5.056354 1.510894 7.290845 6.439609 7.445615 0.000000 2.839700 2.512522 4.248092 5.057671 5.165486 1.522078 6.445541 6.526602 7.088245 2.611582 0.000000 2.665972 4.045715 2.188298 1.098214 3.453974 4.871752 2.177743 3.917594 3.447052 6.325379 4.824583 0.000000 2.695275 2.504989 2.170337 3.440889 1.092440 3.766288 3.924135 2.190315 3.458514 4.365064 5.002102 4.346888 0.000000 1.026703 2.108019 2.099911 2.604088 3.381747 2.567770 4.008799 4.544279 4.809479 4.069308 2.475902 2.385887 3.713844 0.000000 4.605033 5.838916 3.443056 2.168944 3.927959 6.930966 1.096136 3.436613 2.181398 8.250885 7.177503 2.495709 5.020195 4.702362 0.000000 4.631077 4.910704 3.435484 3.915748 2.165985 6.217529 3.434467 1.096375 2.179043 6.879075 7.311589 5.013962 2.516043 5.505748 4.346046 0.000000 5.346912 6.181812 3.937866 3.446557 3.452522 7.470757 2.184190 2.186230 1.095045 8.490049 8.182817 4.351568 4.365447 5.887170 2.519254 2.516679 0.000000 4.357403 3.160843 5.527955 6.753565 5.785314 2.173234 7.957913 7.158046 8.145990 1.108121 2.907247 6.910340 5.104893 4.628026 8.894831 7.592938 9.189583 0.000000 3.874537 2.492204 4.762203 6.135724 4.665069 2.153837 7.176311 5.974587 7.120798 1.101718 3.534242 6.537370 3.803450 4.482727 8.201765 6.258735 8.111715 1.795402 0.000000 4.357417 3.160290 5.525044 6.751259 5.779482 2.173133 7.953656 7.150800 8.139563 1.108174 2.907320 6.910093 5.098185 4.627265 8.891031 7.584253 9.182344 1.780235 1.795424 0.000000 2.873995 2.878720 4.199040 4.829662 5.238940 2.191408 6.216181 6.533626 6.964479 3.356036 1.110070 4.483939 5.214858 2.323950 6.869553 7.380272 8.044338 3.858461 4.202081 3.421019 0.000000 2.873918 2.879312 4.202814 4.832814 5.245338 2.191546 6.221562 6.541518 6.971939 3.356077 1.109994 4.484235 5.221398 2.325412 6.874400 7.389168 8.052550 3.421072 4.202106 3.858553 1.788822 0.000000 3.916301 3.397625 5.325342 6.158834 6.168784 2.172363 7.546538 7.551712 8.168082 2.658628 1.101312 5.901036 5.899233 3.572239 8.274570 8.287941 9.263117 2.692216 3.733214 2.692306 1.782826 1.782829 0.000000 3.1593361 0.5081138 0.4401652 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3824 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.764390627528 -458.837235473372 -0.072844845844 -458.958018724229 -0.120783250858 -458.713804345501 0.244214378729 -458.962465309686 -0.248660964185 -458.991359967049 -0.028894657363 -458.991474792607 -0.000114825558 -458.991508823317 -0.000034030711 -458.991510047321 -0.000001224004 -458.991481903389 0.000028143932 -458.991481900146 0.000000003243 -458.991481974267 -0.000000074121 -458.991482006886 -0.000000032619 -458.991482014582 -0.000000007696 -458.991482014857 -0.000000000275 -458.991482014865 -0.000000000008 -458.991482014874 -0.000000000009 -458.991482015 17 4.572784248538e+02 -2.198346804791e+03 7.164050077202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74809727e-01 -7.80358529e-01 -2.26887299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030105172 -0.013939883 0.001482385 -0.005627793 0.045321968 0.002701865 -0.016173085 0.003012527 0.008507403 0.002053392 -0.014929435 0.001274007 -0.000698268 0.022325031 -0.002644172 -0.017264350 -0.018802507 -0.006947250 0.003027393 -0.006315218 -0.000005804 0.000106986 0.003427460 -0.000061820 0.018329522 0.004021572 -0.002441080 0.020851194 0.001213662 0.007607772 -0.020958051 0.003542085 -0.004879070 -0.003208523 -0.006820638 0.001090852 -0.007416851 -0.001488953 0.001012227 -0.004094067 -0.010711042 -0.002647674 0.003915039 -0.005304437 -0.000024221 0.001012348 0.006360163 -0.000664809 0.006555873 0.001169767 -0.001026670 -0.008461916 -0.001003388 0.002876068 -0.000295726 0.006730696 0.001947049 -0.005156958 0.000805973 -0.006820532 0.007646917 -0.004268835 -0.002977885 0.000943156 -0.011042625 0.003816659 -0.005191403 -0.003303943 -0.001175301 0.045321968 0.010224713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.008061190445 -459.008097228378 -0.000036037933 -459.008096468630 0.000000759748 -459.008038439023 0.000058029607 -459.008038492721 -0.000000053697 -459.008038543088 -0.000000050368 -459.008038566486 -0.000000023398 -459.008038573802 -0.000000007316 -459.008038574147 -0.000000000345 -459.008038574209 -0.000000000062 -459.008038574214 -0.000000000005 -459.008038574 11 4.566340204756e+02 -2.177198300471e+03 7.062428126687e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -14.044548 -14.024454 -9.941715 -9.938223 -9.908375 -9.898268 -9.897464 -9.895379 -9.892005 -9.889018 -9.887969 -0.926310 -0.793323 -0.747128 -0.684243 -0.664744 -0.648745 -0.629289 -0.558881 -0.538803 -0.509277 -0.476638 -0.441340 -0.425401 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31.488530 31.533788 22.045682 22.046855 15.956891 15.957572 15.956085 15.956373 15.955412 15.956247 15.956093 15.956391 15.955049 2.001800 1.762520 1.607943 1.565324 1.603933 1.509700 1.580479 1.444315 1.625158 1.613341 1.238790 1.279331 1.322811 0.971309 1.188224 1.383588 1.275995 1.185283 1.104914 1.088928 1.279676 1.194441 1.412947 1.136293 1.366408 1.307075 1.906427 1.131033 1.530375 1.600420 1.398471 1.745059 1.351527 1.260353 1.213227 1.189558 1.732844 1.030609 1.426917 1.151635 0.967165 1.178003 1.412868 1.109124 1.615403 1.369556 1.142132 1.196691 1.637234 1.163620 1.287260 1.153344 1.345511 1.322593 1.292587 1.225889 1.351552 1.782834 1.440381 1.428957 1.332714 1.768814 1.907324 1.405016 1.557317 2.292496 1.315388 1.545819 2.082066 1.498888 1.672722 2.473759 2.445368 2.160108 1.513370 1.980538 2.397369 2.958505 2.034906 2.529347 2.131027 2.035454 3.162588 1.681146 2.342946 2.239559 2.718557 2.596113 2.961672 2.735800 2.965785 2.877973 2.987837 2.927585 2.936128 2.712284 2.852928 2.491929 2.901091 2.626601 2.704972 2.559690 2.632454 2.594019 2.522981 2.658148 2.536438 2.678407 2.914491 3.812513 3.353236 3.477245 57.411194 57.419104 57.408651 57.405766 57.394670 57.378129 57.391995 57.395621 57.380752 80.091921 80.045914 4.566340204756D+02 PT797S 2017-05-31T02:05:21.000+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 N N C C C C C C C C C H H H H H H H H H H H H -0.450574 0.014245 0.460398 -0.428369 -0.377813 0.144352 -0.203375 -0.209024 -0.268275 -0.761879 -0.815931 0.219507 0.272763 0.287927 0.225816 0.226970 0.227815 0.228939 0.248844 0.232287 0.252982 0.227646 0.244749 0.00000 -9.89827 -9.89746 -9.89538 -9.89200 -9.88902 -9.88797 -0.92631 -0.79332 -0.74713 -0.68424 -0.66474 -0.64874 -0.62929 -0.55888 -0.53880 -0.50928 -0.47664 -0.44134 -0.42540 -0.40371 -0.38920 -0.38595 -0.37353 -0.36357 -0.35634 -0.35353 -0.34825 -0.32524 -0.30761 -0.30165 -0.29247 -0.23530 -0.22282 -0.21523 -0.16365 -0.03770 -0.02609 0.00261 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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 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 -14.04455 -14.02445 -9.94172 -9.93822 -9.90837 -9.89827 -9.89746 -9.89538 -9.89200 -9.88902 -9.88797 -0.92631 -0.79332 -0.74713 -0.68424 -0.66474 -0.64874 -0.62929 -0.55888 -0.53880 -0.50928 -0.47664 -0.44134 -0.42540 -0.40371 -0.38920 -0.38595 -0.37353 -0.36357 -0.35634 -0.35353 -0.34825 -0.32524 -0.30761 -0.30165 -0.29247 -0.23530 -0.22282 -0.21523 -0.16365 -0.03770 -0.02609 0.00261 0.04836 0.09356 0.10712 0.11215 0.11650 0.12147 0.13795 0.14188 0.14471 0.15156 0.15945 0.16261 0.17065 0.17928 0.20078 0.20533 0.21757 0.22299 0.23367 0.23795 0.26124 0.28554 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15911 0.83115 0.82028 0.75629 0.94141 0.94448 1.21687 0.13749 0.16612 0.48759 1.15989 0.83016 0.90101 0.75689 0.91788 1.07565 0.88210 -0.01809 0.21671 0.28002 1.17441 0.81413 0.77109 0.28115 0.82537 0.94824 0.79572 -0.07875 -0.19348 0.19282 1.17433 0.81419 0.74542 0.53202 0.91194 0.91263 0.80722 0.10053 0.14923 0.27644 1.17433 0.81416 0.74986 0.53157 0.93569 0.90839 0.78578 0.08894 0.14043 0.24850 1.17439 0.81434 0.76543 0.32452 0.86564 0.88451 0.79746 -0.04633 0.03184 0.22034 1.17443 0.81418 0.75708 0.51061 0.91875 0.92772 0.75373 0.03842 0.05094 0.24668 1.17443 0.81414 0.75619 0.52240 0.91454 0.93622 0.74798 -0.04092 0.11672 0.25146 1.17439 0.81422 0.75140 0.52443 0.93042 0.90227 0.77999 0.14599 -0.01167 0.26066 1.17422 0.81432 0.72649 0.71319 0.90702 0.90258 0.91676 0.20224 0.19925 0.21123 1.17419 0.81435 0.72323 0.71358 0.93044 0.88471 0.91826 0.27713 0.15239 0.21027 0.51550 0.27265 0.51133 0.21652 0.49733 0.21451 0.51662 0.26416 0.51643 0.26380 0.51612 0.25972 0.50757 0.26948 0.50730 0.24194 0.50755 0.26953 0.50494 0.26054 0.50496 0.26039 0.50903 0.24097 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 N N C C C C C C C C C H H H H H H H H H H H H -0.460791 -0.002218 0.469304 -0.423950 -0.377659 0.167855 -0.192537 -0.193164 -0.272101 -0.767311 -0.798537 0.211851 0.272155 0.288164 0.219225 0.219768 0.224152 0.222949 0.250758 0.222920 0.234517 0.234651 0.249998 0.00000 -8.79390906e-01 -8.41795105e-01 -6.10337218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2352 -2.1396 -0.1551 3.0981 -55.2990 -58.9014 -71.0378 2.9684 0.7589 0.6063 6.4471 2.8446 -9.2917 2.9684 0.7589 0.6063 1.2503 1.0403 15.0976 10.2712 -2.8465 4.1644 -4.8600 -0.3773 4.6712 0.1090 -2560.3267 -489.8165 -95.2314 -25.6295 -32.9528 -30.3070 -5.9429 -45.3549 -8.0879 -523.7924 -515.0146 -110.4791 -0.2749 -14.0157 -11.3022 0 -459.0080386 6.676E-9 2.626E-5 4.7932552,2.1149162,-6.9081714,2.2069199,0.5642089,0.4507435 C01 [X(C9H12N2)] -0.8793909 -0.8417951 -0.0610337 @ 0.000073837 -0.000040363 -0.000138175 -0.000023004 -0.000003637 0.000072910 -0.000044727 0.000011780 0.000043790 0.000029376 -0.000015284 -0.000007592 0.000009319 0.000017437 -0.000012679 0.000022523 0.000000400 -0.000027873 -0.000009554 -0.000007921 -0.000007102 0.000008013 -0.000013268 -0.000000464 -0.000006291 0.000018256 -0.000000027 -0.000008227 -0.000004071 -0.000042407 -0.000004593 0.000013368 0.000003451 -0.000003086 0.000004093 0.000010656 -0.000015173 -0.000004662 0.000009015 -0.000010168 0.000027196 0.000051415 0.000001769 0.000003472 0.000003496 -0.000005737 0.000004126 -0.000007023 -0.000001998 0.000002033 -0.000007130 -0.000010922 -0.000001191 0.000010258 -0.000004939 -0.000008114 -0.000001695 -0.000011677 0.000005082 0.000018458 0.000000467 0.000002574 0.000014907 0.000009579 -0.000013687 0.000005790 0.000005216 0.000002381 0.000008019 136.1097 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066026 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28592.inp" -scrdir="/scratch/" chk=000066026-Freq.chk nprocshared=8 mem=31GB #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 000066026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000147 0.000031 0.015567 0.005607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.3134326048 134 312 134 40 40 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 23 23 23 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 0 136.1097 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382629 0.000000 1.409371 2.422720 0.000000 2.438075 3.709296 1.422228 0.000000 2.469668 2.851382 1.421282 2.458113 0.000000 2.326047 1.319849 3.617619 4.763954 4.171008 0.000000 3.730600 4.875992 2.453888 1.410281 2.831846 6.035709 0.000000 3.746011 4.260327 2.445817 2.819381 1.409746 5.579537 2.439268 0.000000 4.251885 5.109869 2.842822 2.453800 2.461256 6.389173 1.414814 1.415896 0.000000 3.698662 2.415698 4.837010 6.107567 5.056354 1.510894 7.290845 6.439609 7.445616 0.000000 2.839700 2.512521 4.248092 5.057672 5.165486 1.522078 6.445541 6.526603 7.088245 2.611582 0.000000 2.665971 4.045715 2.188298 1.098214 3.453973 4.871752 2.177743 3.917594 3.447052 6.325378 4.824583 0.000000 2.695275 2.504990 2.170337 3.440889 1.092440 3.766289 3.924135 2.190315 3.458514 4.365064 5.002102 4.346887 0.000000 1.026703 2.108019 2.099912 2.604088 3.381746 2.567770 4.008798 4.544280 4.809479 4.069308 2.475902 2.385886 3.713845 0.000000 4.605032 5.838916 3.443057 2.168944 3.927958 6.930966 1.096136 3.436613 2.181398 8.250885 7.177503 2.495710 5.020195 4.702362 0.000000 4.631077 4.910704 3.435484 3.915748 2.165985 6.217529 3.434467 1.096375 2.179043 6.879075 7.311589 5.013962 2.516043 5.505749 4.346046 0.000000 5.346911 6.181811 3.937866 3.446557 3.452522 7.470757 2.184190 2.186230 1.095045 8.490049 8.182817 4.351568 4.365446 5.887170 2.519254 2.516678 0.000000 4.357404 3.160843 5.527955 6.753565 5.785314 2.173234 7.957912 7.158046 8.145991 1.108122 2.907246 6.910340 5.104894 4.628026 8.894831 7.592938 9.189582 0.000000 3.874537 2.492203 4.762202 6.135724 4.665069 2.153836 7.176310 5.974587 7.120798 1.101718 3.534241 6.537369 3.803450 4.482727 8.201765 6.258734 8.111714 1.795402 0.000000 4.357417 3.160289 5.525044 6.751259 5.779481 2.173133 7.953655 7.150800 8.139563 1.108174 2.907320 6.910093 5.098185 4.627265 8.891031 7.584253 9.182343 1.780235 1.795424 0.000000 2.873995 2.878719 4.199039 4.829662 5.238939 2.191408 6.216180 6.533626 6.964478 3.356036 1.110070 4.483938 5.214858 2.323950 6.869553 7.380272 8.044337 3.858461 4.202080 3.421019 0.000000 2.873917 2.879312 4.202814 4.832815 5.245337 2.191546 6.221561 6.541518 6.971938 3.356078 1.109994 4.484234 5.221398 2.325412 6.874399 7.389168 8.052550 3.421072 4.202106 3.858553 1.788822 0.000000 3.916301 3.397625 5.325342 6.158834 6.168784 2.172363 7.546537 7.551713 8.168083 2.658628 1.101312 5.901036 5.899233 3.572239 8.274570 8.287942 9.263117 2.692216 3.733214 2.692306 1.782826 1.782829 0.000000 C9H12N2 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 0 136.1097 AuxInfo=1/0/N:10,11,9,7,8,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23NN2C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4;s5;s7s8;s6;s6;s4;s5;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1593366 0.5081137 0.4401652 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= 4095 NPrTT= 20770 LenC2= 3824 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.792694694450 -458.853813978283 -0.061119283832 -458.962500847988 -0.108686869705 -458.611260534802 0.351240313185 -458.964862936174 -0.353602401372 -459.007869485383 -0.043006549208 -459.008008263596 -0.000138778213 -459.008101307426 -0.000093043831 -459.008104568607 -0.000003261181 -459.008021472307 0.000083096299 -459.008021215612 0.000000256695 -459.008021599344 -0.000000383731 -459.008021618516 -0.000000019172 -459.008021626212 -0.000000007696 -459.008021626859 -0.000000000648 -459.008021626913 -0.000000000054 -459.008021626918 -0.000000000005 -459.008021627 17 4.566340701680e+02 -2.177198346501e+03 7.062428221011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 5.04D+02 1.75D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 9.84D+01 3.12D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 4.30D-01 1.14D-01. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 8.03D-05 1.22D-03. 43 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 2.59D-08 2.20D-05. 5 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.25D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 3.73D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.496 -1.077 110.982 0.025 -0.039 55.429 366.064 -5.149 214.438 0.067 -0.141 83.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.400S 2017-05-31T02:06:37.000+02:00 -14.04455 -14.02446 -9.94171 -9.93822 -9.90838 -9.89827 -9.89746 -9.89537 -9.89200 -9.88901 -9.88796 -0.92631 -0.79332 -0.74712 -0.68424 -0.66474 -0.64875 -0.62929 -0.55888 -0.53880 -0.50928 -0.47663 -0.44134 -0.42540 -0.40372 -0.38920 -0.38595 -0.37353 -0.36357 -0.35634 -0.35353 -0.34825 -0.32525 -0.30760 -0.30165 -0.29247 -0.23530 -0.22282 -0.21523 -0.16365 -0.03770 -0.02609 0.00260 0.04836 0.09356 0.10713 0.11215 0.11650 0.12147 0.13795 0.14188 0.14470 0.15156 0.15945 0.16260 0.17065 0.17928 0.20078 0.20533 0.21757 0.22299 0.23367 0.23795 0.26124 0.28554 0.28646 0.29259 0.30129 0.30764 0.32351 0.33896 0.34141 0.35183 0.36503 0.37085 0.37661 0.38305 0.38839 0.39857 0.40228 0.41636 0.42734 0.44566 0.45076 0.48055 0.48310 0.48632 0.49824 0.50750 0.58420 0.59787 0.60960 0.63274 0.63446 0.64788 0.65520 0.67041 0.69219 0.75203 0.82312 0.84811 0.90033 0.91069 0.91835 0.93179 0.96739 1.00593 1.00846 1.01708 1.03025 1.07906 1.09041 1.09521 1.12635 1.15715 1.18591 1.23814 1.26493 1.28249 1.31401 1.41825 1.47694 1.49755 22.28668 22.43016 22.55186 22.56824 22.60843 22.63819 22.64527 22.68347 22.77897 31.48853 31.53378 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 N N C C C C C C C C C H H H H H H H H H H H H -0.460798 -0.002236 0.469336 -0.423960 -0.377637 0.167842 -0.192526 -0.193172 -0.272122 -0.767308 -0.798521 0.211859 0.272145 0.288165 0.219217 0.219763 0.224159 0.222949 0.250762 0.222919 0.234514 0.234652 0.249998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.172633 -0.002236 0.469336 -0.212101 -0.105491 0.167842 0.026691 0.026591 -0.047963 -0.070678 -0.079356 0.00000 -9.06992051e-01 8.14309534e-01 8.33611872e-03 2.03495658e+02 -1.07712568e+00 1.10982013e+02 2.51721971e-02 -3.87135832e-02 5.54289780e+01 -5.3943 -0.0005 -0.0004 0.0007 4.0708 9.3383 54.9705 69.4583 106.0076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8207 69.4355 106.0064 153.6096 182.8614 223.5190 241.7568 314.0672 314.6831 409.8417 423.6620 428.9896 509.0801 538.4540 547.9318 611.1423 621.4382 695.6476 758.0728 803.0741 830.2680 861.3788 895.6252 958.5392 960.9525 962.4924 980.5533 986.2867 1007.3261 1022.9228 1073.4283 1082.5028 1137.8661 1167.6167 1177.4417 1257.3233 1288.9375 1323.2300 1378.3325 1386.0120 1395.6518 1431.4345 1454.9546 1461.4125 1468.5795 1476.3611 1485.5557 1516.4054 1597.3999 1610.1037 1619.1819 2948.2249 2962.4823 3017.3204 3032.2740 3099.3379 3107.1194 3107.5324 3127.0943 3138.2452 3161.7908 3183.3980 3444.6291 2.9603 4.0647 3.6828 1.0647 1.1505 3.4109 3.7378 3.0951 3.0709 2.9229 3.1260 1.3725 2.8831 4.3203 2.2999 6.0930 5.5518 1.9104 1.7364 3.9745 1.2624 3.9611 1.4537 1.4223 1.2656 1.3451 5.9952 1.3033 2.4723 1.9950 1.6036 1.5219 3.0259 1.0556 1.1087 3.4358 1.8867 1.5948 1.3700 3.3124 1.3467 1.9654 1.2369 1.0478 1.1258 1.0458 2.1303 1.8548 4.8879 6.7043 6.2420 1.0398 1.0384 1.0971 1.0973 1.0952 1.0875 1.0967 1.0865 1.0933 1.0987 1.0951 1.0744 0.0052 0.0115 0.0244 0.0148 0.0227 0.1004 0.1287 0.1799 0.1792 0.2893 0.3306 0.1488 0.4402 0.7380 0.4068 1.3408 1.2632 0.5447 0.5879 1.5102 0.5127 1.7316 0.6870 0.7699 0.6885 0.7342 3.3962 0.7470 1.4781 1.2299 1.0887 1.0507 2.3083 0.8479 0.9056 3.2002 1.8468 1.6452 1.5334 3.7491 1.5455 2.3727 1.5428 1.3184 1.4305 1.3430 2.7700 2.5129 7.3485 10.2403 9.6420 5.3251 5.3692 5.8850 5.9446 6.1987 6.1860 6.2400 6.2599 6.3438 6.4714 6.5385 7.5111 0.8222 2.0108 0.3832 3.5105 1.1268 0.4389 3.0465 5.5057 3.3918 0.3443 2.7989 43.7643 17.5717 2.0242 38.3460 3.4026 12.8729 46.4200 79.9079 2.9531 0.0196 7.6507 10.5768 11.8298 0.0128 0.0015 2.6270 1.8511 12.4733 16.0977 4.2516 12.0914 133.2144 0.8765 9.6688 88.9014 34.5181 14.4823 34.0275 25.9491 8.4445 10.6574 30.6387 20.6004 15.1630 11.4174 102.8970 101.9063 18.3112 25.6218 203.3105 25.1083 58.9848 22.6086 28.6671 13.2553 18.6863 18.1065 0.8187 37.3521 33.0635 3.3122 5.5168 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.25 0.00 0.00 0.26 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.27 0.00 0.00 -0.06 0.02 -0.15 0.14 0.00 0.00 0.34 -0.02 0.15 0.14 -0.14 0.12 -0.27 0.14 -0.12 -0.27 0.00 0.00 -0.42 0.00 0.00 0.27 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 0.21 0.00 0.00 -0.30 0.00 0.00 -0.03 0.00 0.00 -0.34 0.16 0.00 -0.31 0.00 0.00 -0.10 -0.16 0.00 -0.31 -0.18 -0.01 -0.03 0.17 0.01 -0.03 0.00 0.00 -0.32 0.01 0.17 0.00 0.06 0.13 0.00 0.01 0.12 0.00 0.09 0.04 0.00 -0.11 0.08 0.00 0.03 -0.01 0.00 0.07 -0.09 0.00 -0.14 -0.05 0.00 -0.05 -0.13 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