Gaussian 09 GINC-KIMIK2133 CBGUSER 000040532 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 1 1 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16875.inp" -scrdir="/scratch/" chk=000040532.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 000040532 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 2 5 6 3 4 7 8 9 14 10 15 18 19 20 11 16 12 17 10 21 22 13 23 13 24 25 1.3377 1.3399 1.4677 1.447 1.3848 1.3949 1.3951 1.3917 1.0859 1.3876 1.0836 1.094 1.0928 1.0928 1.3948 1.0875 1.3948 1.0874 1.3915 1.0859 1.0847 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 7 2 2 9 1 1 10 1 1 1 18 18 19 3 3 11 3 3 12 4 4 10 5 5 9 7 7 13 8 8 13 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 4 7 8 8 9 14 14 10 15 15 18 19 20 19 20 20 11 16 16 12 17 17 10 21 21 9 22 22 13 23 23 13 24 24 12 25 25 122.1722 121.0556 116.7722 117.1671 120.4361 122.3967 119.9997 120.0042 119.9962 118.6254 121.5229 119.8517 120.0832 118.3553 121.5615 110.5702 109.0511 109.0576 108.0175 108.0204 112.122 120.0079 120.9017 119.0904 119.9877 120.9125 119.0998 119.892 120.057 120.051 118.7911 120.6142 120.5947 120.0006 120.0021 119.9973 120.0084 120.0041 119.9875 119.9992 119.9983 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 2 2 2 5 5 5 1 1 4 4 1 1 3 3 2 2 8 8 2 2 7 7 2 2 14 14 1 1 15 15 3 3 16 16 3 3 17 17 4 4 21 21 7 7 23 23 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 3 4 3 4 10 15 10 15 18 19 20 18 19 20 7 8 7 8 9 14 9 14 11 16 11 16 12 17 12 17 10 21 10 21 9 22 9 22 13 23 13 23 13 24 13 24 5 22 5 22 12 25 12 25 11 25 11 25 179.9964 -0.023 0.0404 -179.9791 -0.01 -179.9848 179.9479 -0.0269 179.9764 -61.3963 61.3416 0.018 118.6453 -118.6168 -90.0214 89.951 89.9984 -90.0292 0.0414 -179.9847 -179.9791 -0.0052 179.9815 0.0057 0.0091 -179.9667 -179.9815 -0.0206 -0.0091 179.9518 -0.0276 179.9799 179.9981 0.0055 0.0232 -179.9865 179.9972 -0.0126 -0.0093 -179.9862 179.967 -0.01 0.0093 179.983 -179.9523 0.0215 -0.004 -179.9943 179.9885 -0.0017 0.0095 -179.9901 179.9864 -0.0132 -0.0095 179.9901 -179.9833 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4999 LenP2D= 17591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.01D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.01468 0.01821 0.01934 0.02095 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02200 0.02213 0.02219 0.02228 0.02246 0.02313 0.02365 0.02474 0.07178 0.07558 0.13996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16502 0.21781 0.22000 0.22000 0.22493 0.23400 0.24512 0.24988 0.25168 0.26115 0.34386 0.34487 0.34571 0.35111 0.35147 0.35236 0.35268 0.35272 0.35282 0.35362 0.35434 0.35545 0.36808 0.39273 0.42250 0.42441 0.43804 0.44298 0.46469 0.46487 0.46618 0.47100 0.47245 0.48577 0.54438 0.56652 RFO step: Lambda=-1.68210494D-05. 1 2 3 0.00192293 0.00000298 0.00000000 0.00000418 0.00000361 0.00000361 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 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 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 2.62614 2.60466 2.83104 2.82292 2.66890 2.68367 2.68373 2.66819 2.06389 2.64584 2.06293 2.07859 2.07941 2.07941 2.66970 2.07223 2.66965 2.07223 2.67387 2.06748 2.06393 2.67340 2.06845 2.67345 2.06845 2.06876 2.12057 2.08580 2.07682 2.08867 2.06592 2.12860 2.09410 2.09409 2.09459 2.11041 2.05977 2.11301 2.11279 2.03972 2.13067 1.90527 1.91527 1.91522 1.91264 1.91265 1.90276 2.09084 2.10258 2.08961 2.09082 2.10257 2.08964 2.07940 2.10052 2.10327 2.07728 2.08206 2.12384 2.09799 2.08800 2.09716 2.09801 2.08803 2.09711 2.09408 2.09456 2.09450 -3.14155 0.00006 0.00014 -3.14144 -0.00002 3.14150 3.14147 -0.00019 3.14148 -1.04531 1.04511 -0.00002 2.09638 -2.09639 -1.58669 1.58548 1.55488 -1.55612 -0.00004 -3.14158 3.14157 0.00003 -3.11627 0.00683 -0.00527 3.11783 3.11623 -0.00679 0.00524 -3.11779 -0.00002 3.14159 3.14152 -0.00006 -0.00003 3.14158 -3.14155 0.00006 -0.00044 3.13278 -3.12368 0.00954 0.00051 -3.13270 3.12368 -0.00954 0.00005 -3.14156 -3.14156 0.00002 0.00618 3.13769 -3.12699 0.00452 -0.00622 -3.13773 3.12695 -0.00456 0.00178 -0.00051 0.00054 -0.00050 -0.00051 -0.00033 -0.00034 -0.00079 0.00006 -0.00061 -0.00002 -0.00048 -0.00010 -0.00009 -0.00016 -0.00022 -0.00015 -0.00022 -0.00072 -0.00019 0.00001 -0.00046 -0.00006 -0.00047 -0.00006 -0.00013 -0.00046 0.00059 -0.00013 0.00003 -0.00034 0.00031 -0.00010 -0.00009 0.00019 0.00028 -0.00061 0.00033 0.00017 -0.00048 0.00031 -0.00025 0.00010 0.00010 0.00016 0.00016 -0.00026 -0.00017 -0.00011 0.00028 -0.00017 -0.00011 0.00028 0.00009 0.00001 -0.00009 0.00027 -0.00034 0.00007 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00011 -0.00002 0.00006 -0.00003 0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 -0.00003 -0.00002 -0.00006 -0.00007 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00072 0.00009 -0.00024 -0.00015 0.00006 0.00000 -0.00001 -0.00042 0.00029 -0.00019 0.00030 0.00015 0.00024 0.00024 -0.00020 0.00006 -0.00019 0.00006 0.00031 0.00006 0.00012 -0.00002 0.00010 -0.00002 0.00010 0.00009 -0.00015 -0.00109 0.00124 -0.00098 -0.00005 0.00103 -0.00036 -0.00036 0.00069 0.00028 -0.00134 0.00105 -0.00022 -0.00120 0.00141 -0.00025 -0.00122 -0.00122 0.00180 0.00179 -0.00084 -0.00050 -0.00009 0.00058 -0.00050 -0.00010 0.00058 -0.00039 -0.00008 0.00047 0.00052 -0.00100 0.00048 0.00011 -0.00026 0.00015 0.00010 -0.00026 0.00016 0.00010 -0.00005 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00132 -0.00128 -0.00002 0.00129 -0.00132 -0.00064 0.00063 -0.00066 0.00061 -0.00004 -0.00001 -0.00002 0.00000 0.00162 0.00052 0.00034 -0.00076 -0.00162 -0.00051 -0.00034 0.00077 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00029 -0.00058 0.00080 0.00051 0.00029 0.00058 -0.00081 -0.00052 0.00000 0.00000 0.00001 0.00000 0.00024 0.00001 0.00053 0.00029 -0.00024 -0.00001 -0.00053 -0.00030 0.00350 -0.00072 0.00193 -0.00111 -0.00094 -0.00061 -0.00064 -0.00164 0.00009 -0.00134 -0.00015 -0.00158 -0.00038 -0.00037 -0.00018 -0.00067 -0.00015 -0.00067 -0.00191 -0.00056 0.00001 -0.00100 -0.00020 -0.00102 -0.00020 -0.00039 -0.00142 0.00274 -0.00133 0.00045 -0.00103 0.00058 -0.00032 -0.00030 0.00057 0.00127 -0.00342 0.00214 0.00098 -0.00265 0.00167 -0.00110 0.00102 0.00104 0.00082 0.00081 -0.00257 -0.00053 -0.00092 0.00153 -0.00051 -0.00091 0.00151 -0.00019 0.00057 -0.00038 0.00038 -0.00131 0.00093 0.00015 0.00026 -0.00041 0.00013 0.00025 -0.00038 0.00017 -0.00010 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00008 -0.00002 0.00008 -0.00007 0.00087 -0.00102 -0.00007 0.00087 -0.00102 -0.00115 0.00092 -0.00114 0.00093 0.00003 0.00000 0.00002 -0.00001 -0.00374 0.00144 -0.00582 -0.00064 0.00375 -0.00143 0.00584 0.00065 0.00000 0.00000 0.00003 0.00004 0.00004 0.00002 -0.00006 -0.00008 0.00337 0.00386 -0.00175 -0.00126 -0.00339 -0.00389 0.00173 0.00123 -0.00003 -0.00001 -0.00004 -0.00002 -0.00092 0.00019 -0.00142 -0.00031 0.00093 -0.00018 0.00144 0.00033 0.00421 -0.00064 0.00169 -0.00126 -0.00089 -0.00061 -0.00064 -0.00205 0.00038 -0.00153 0.00015 -0.00143 -0.00014 -0.00014 -0.00038 -0.00061 -0.00035 -0.00060 -0.00161 -0.00050 0.00013 -0.00101 -0.00010 -0.00104 -0.00010 -0.00030 -0.00157 0.00166 -0.00009 -0.00053 -0.00108 0.00161 -0.00068 -0.00066 0.00125 0.00156 -0.00475 0.00320 0.00076 -0.00384 0.00308 -0.00136 -0.00021 -0.00019 0.00261 0.00260 -0.00344 -0.00103 -0.00102 0.00211 -0.00101 -0.00102 0.00209 -0.00058 0.00049 0.00009 0.00091 -0.00232 0.00141 0.00025 0.00001 -0.00025 0.00024 -0.00001 -0.00022 0.00027 -0.00015 -0.00011 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00007 0.00002 0.00010 -0.00006 0.00218 -0.00229 -0.00009 0.00215 -0.00232 -0.00178 0.00155 -0.00179 0.00154 -0.00001 -0.00002 0.00000 -0.00001 -0.00212 0.00196 -0.00549 -0.00140 0.00213 -0.00194 0.00550 0.00143 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00006 -0.00007 0.00307 0.00328 -0.00096 -0.00075 -0.00309 -0.00331 0.00092 0.00071 -0.00003 -0.00002 -0.00003 -0.00002 -0.00068 0.00019 -0.00089 -0.00002 0.00069 -0.00018 0.00090 0.00003 2.63035 2.60403 2.83273 2.82166 2.66801 2.68306 2.68308 2.66613 2.06427 2.64431 2.06308 2.07716 2.07926 2.07927 2.66932 2.07162 2.66930 2.07162 2.67227 2.06698 2.06406 2.67239 2.06835 2.67241 2.06835 2.06846 2.11900 2.08746 2.07673 2.08814 2.06484 2.13021 2.09342 2.09343 2.09584 2.11197 2.05501 2.11621 2.11356 2.03588 2.13375 1.90391 1.91507 1.91503 1.91525 1.91526 1.89933 2.08981 2.10156 2.09172 2.08981 2.10156 2.09173 2.07882 2.10101 2.10336 2.07819 2.07974 2.12525 2.09824 2.08800 2.09691 2.09825 2.08802 2.09689 2.09435 2.09441 2.09439 -3.14156 0.00006 0.00010 -3.14147 -0.00004 3.14157 3.14149 -0.00009 3.14142 -1.04313 1.04281 -0.00011 2.09852 -2.09872 -1.58847 1.58703 1.55309 -1.55459 -0.00004 -3.14159 3.14158 0.00002 -3.11840 0.00879 -0.01076 3.11643 3.11837 -0.00873 0.01073 -3.11636 0.00000 -3.14158 3.14155 -0.00003 0.00000 -3.14159 3.14158 0.00000 0.00264 3.13606 -3.12463 0.00879 -0.00258 -3.13601 3.12460 -0.00883 0.00002 -3.14158 -3.14158 0.00000 0.00551 3.13788 -3.12788 0.00450 -0.00553 -3.13791 3.12785 -0.00453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001779 0.000273 0.006303 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751157e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 2 5 6 3 4 7 8 9 14 10 15 18 19 20 11 16 12 17 10 21 22 13 23 13 24 25 1.3897 1.3783 1.4981 1.4938 1.4123 1.4201 1.4202 1.4119 1.0922 1.4001 1.0917 1.0999 1.1004 1.1004 1.4127 1.0966 1.4127 1.0966 1.415 1.0941 1.0922 1.4147 1.0946 1.4147 1.0946 1.0947 -DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 5 1 1 3 2 2 7 2 2 9 1 1 10 1 1 1 18 18 19 3 3 11 3 3 12 4 4 10 5 5 9 7 7 13 8 8 13 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 4 7 8 8 9 14 14 10 15 15 18 19 20 19 20 20 11 16 16 12 17 17 10 21 21 9 22 22 13 23 23 13 24 24 12 25 25 121.4998 119.5075 118.9927 119.6718 118.3684 121.9598 119.983 119.9827 120.0111 120.9175 118.016 121.0664 121.0541 116.8675 122.0784 109.1637 109.7371 109.734 109.5862 109.587 109.0203 119.7964 120.4691 119.7261 119.7954 120.4685 119.7275 119.1406 120.3509 120.5085 119.0196 119.2931 121.6873 120.2061 119.6335 120.1587 120.2071 119.6355 120.1556 119.9822 120.0093 120.006 -DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 6 6 2 2 6 6 2 2 2 5 5 5 1 1 4 4 1 1 3 3 2 2 8 8 2 2 7 7 2 2 14 14 1 1 15 15 3 3 16 16 3 3 17 17 4 4 21 21 7 7 23 23 8 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 3 4 3 4 10 15 10 15 18 19 20 18 19 20 7 8 7 8 9 14 9 14 11 16 11 16 12 17 12 17 10 21 10 21 9 22 9 22 13 23 13 23 13 24 13 24 5 22 5 22 12 25 12 25 11 25 11 -179.9977 0.0032 0.0079 -179.9912 -0.0014 179.9946 179.993 -0.0109 179.9937 -59.892 59.8801 -0.0009 120.1135 -120.1144 -90.9108 90.8416 89.0883 -89.1593 -0.002 -179.9991 179.9989 0.0019 -178.5493 0.3913 -0.3022 178.6384 178.5471 -0.389 0.3 -178.6362 -0.0009 -180.0003 179.996 -0.0033 -0.0016 -180.0006 180.0025 0.0036 -0.0251 179.495 -178.9736 0.5465 0.0295 -179.4905 178.9735 -0.5465 0.0027 -179.9983 -179.9979 0.001 0.3544 179.7763 -179.1632 0.2587 -0.3566 -179.7785 179.1609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 158.13509999999997 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337718 0.000000 2.377133 1.446963 0.000000 2.363082 1.384837 2.481667 0.000000 1.339896 2.343842 3.635607 2.753345 0.000000 1.467732 2.443247 2.755705 3.718739 2.391914 0.000000 3.235395 2.461237 1.394874 3.340287 4.460542 3.366271 0.000000 3.235043 2.461446 1.395053 3.340709 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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 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.15920 0.83089 0.85080 0.63882 1.03574 1.02926 1.04560 0.02615 0.05206 0.37247 1.17430 0.81376 0.77341 0.34047 0.96608 0.87850 0.76465 -0.10132 -0.01507 0.19315 1.17419 0.81384 0.74971 0.38456 0.88812 0.84099 0.94392 -0.15982 0.23300 -0.17049 1.17434 0.81397 0.75932 0.54460 0.93715 0.95819 0.74658 -0.00497 0.17298 0.19028 1.17435 0.81405 0.77359 0.45510 0.84197 1.00763 0.76257 0.06579 0.13822 0.17620 1.17419 0.81425 0.73928 0.72981 0.94238 0.77795 0.99821 0.13948 0.07324 0.21393 1.17435 0.81399 0.75291 0.53413 0.93473 0.76804 0.93224 0.07950 0.23845 0.15434 1.17435 0.81399 0.75291 0.53413 0.93469 0.76804 0.93221 0.07950 0.23853 0.15436 1.17444 0.81404 0.77028 0.50754 0.94480 0.96937 0.69106 0.00093 0.07643 0.19365 1.17435 0.81410 0.76033 0.53103 0.98118 0.91248 0.74473 0.13178 -0.09722 0.20099 1.17439 0.81410 0.75918 0.51930 0.92456 0.74197 0.95560 0.01130 0.21600 0.09324 1.17439 0.81410 0.75918 0.51945 0.92453 0.74190 0.95549 0.01130 0.21603 0.09327 1.17440 0.81410 0.76027 0.53744 0.96530 0.73341 0.91866 0.13875 0.21771 -0.04139 0.50809 0.18734 0.51187 0.19971 0.51761 0.21979 0.51762 0.21971 0.51117 0.23717 0.50770 0.19625 0.50770 0.19626 0.51155 0.19614 0.50899 0.20619 0.51596 0.22087 0.51594 0.22095 0.51580 0.21837 4.8269 -1.7386 -0.0018 5.1305 -34.3994 -59.7343 -68.0686 -0.2710 -0.0014 -0.0004 19.6680 -5.6668 -14.0012 -0.2710 -0.0014 -0.0004 36.0753 -2.2278 0.0047 38.6732 5.4386 -0.0138 -20.4116 0.7710 -0.0051 0.0354 -1695.6297 -425.0122 -287.7137 19.1886 -0.0258 5.2318 0.0707 0.0030 -0.0559 -433.5482 -419.5851 -151.4824 -0.0374 -0.0013 -1.4683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389692 0.000000 2.493609 1.493825 0.000000 2.406447 1.412319 2.541584 0.000000 1.378328 2.415090 3.772978 2.781729 0.000000 1.498124 2.495291 2.867070 3.783787 2.479088 0.000000 3.373263 2.523619 1.420138 3.407491 4.620978 3.513016 0.000000 3.372750 2.523641 1.420168 3.408045 4.620566 3.512104 2.459915 0.000000 2.798103 2.457113 3.836679 1.411945 2.425804 4.296105 4.677211 4.677597 0.000000 2.418907 2.826720 4.320196 2.437496 1.400119 3.780157 5.178338 5.178299 1.414952 0.000000 4.648279 3.818138 2.450830 4.675261 5.956111 4.525520 1.412745 2.832490 6.009389 6.558310 0.000000 4.647892 3.818123 2.450820 4.675622 5.955774 4.524816 2.832471 1.412717 6.009650 6.558251 2.450141 0.000000 5.169483 4.323805 2.830211 5.196784 6.522450 4.953801 2.451182 2.451191 6.577170 7.150391 1.414704 1.414729 0.000000 3.386497 2.153261 2.732919 1.092164 3.873530 4.646358 3.436215 3.437160 2.185848 3.437252 4.522431 4.523098 4.980643 0.000000 2.109857 3.377660 4.603444 3.872129 1.091656 2.619528 5.385580 5.384915 3.432866 2.185292 6.670285 6.669738 7.227385 4.963378 0.000000 3.438330 2.744968 2.190568 3.456554 4.506392 3.692790 1.096576 3.456423 4.548272 4.992672 2.175928 3.928897 3.442279 3.566361 5.241784 0.000000 3.437428 2.744981 2.190589 3.457489 4.505631 3.691258 3.456414 1.096575 4.548944 4.992578 3.928916 2.175918 3.442299 3.567937 5.240566 4.367775 0.000000 2.129816 3.394951 3.953775 4.536256 2.532760 1.099940 4.559621 4.558693 4.762031 3.932477 5.565897 5.565144 6.004871 5.496855 2.193395 4.618999 4.617383 0.000000 2.137431 2.793328 2.809647 4.119733 3.196809 1.100375 3.649314 2.983821 4.786076 4.410873 4.433120 3.905873 4.540661 4.862933 3.379202 4.124522 3.028833 1.797823 0.000000 2.137393 2.793200 2.809559 4.119545 3.196781 1.100377 2.984843 3.648395 4.785903 4.410776 3.906673 4.432399 4.540664 4.862735 3.379291 3.030629 4.123109 1.797834 1.791893 0.000000 3.892152 3.447559 4.719221 2.179833 3.422847 5.390167 5.495417 5.496007 1.094062 2.184226 6.781452 6.781886 7.343047 2.528374 4.351628 5.327045 5.328090 5.834523 5.859063 5.858864 0.000000 3.398490 3.918399 5.411494 3.440779 2.156293 4.635263 6.243826 6.243761 2.195108 1.092186 7.633151 7.633070 8.241683 4.362678 2.514407 5.993274 5.993131 4.582944 5.294579 5.294502 2.544113 0.000000 5.465657 4.694670 3.441317 5.484273 6.726330 5.288837 2.173279 3.927028 6.772702 7.317919 1.094578 3.442967 2.180691 5.294586 7.403393 2.497717 5.023397 6.267345 5.306119 4.512409 7.504750 8.366303 0.000000 5.465120 4.694686 3.441328 5.484851 6.725852 5.287818 3.927008 2.173276 6.773150 7.317871 3.442942 1.094578 2.180681 5.295616 7.402574 5.023377 2.497746 6.266212 4.511217 5.305105 7.505480 8.366220 4.349068 0.000000 6.241872 5.418490 3.924944 6.264278 7.602467 5.930329 3.442245 3.442224 7.654092 8.245112 2.179222 2.179209 1.094739 5.982716 8.279876 4.344337 4.344318 6.948514 5.464024 5.464057 8.392969 9.336421 2.512143 2.512063 0.000000 1.8786510 0.4980556 0.4604660 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4980 LenP2D= 17428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.15D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -518.103390888476 -518.116539295426 -0.013148406949 -518.238720147051 -0.122180851626 -518.261523210580 -0.022803063529 -518.279303933747 -0.017780723167 -518.280283418419 -0.000979484672 -518.280409791372 -0.000126372954 -518.280420072780 -0.000010281408 -518.280286954101 0.000133118679 -518.280287204786 -0.000000250684 -518.280287198955 0.000000005831 -518.280287341392 -0.000000142437 -518.280287353094 -0.000000011703 -518.280287353656 -0.000000000562 -518.280287353697 -0.000000000041 -518.280287353726 -0.000000000029 -518.280287354 16 5.165647332594e+02 -2.661727359518e+03 8.903069016572e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89905516e+00 -6.84011399e-01 -7.14494791e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010314954 -0.031073960 -0.000065161 -0.019646794 0.019739763 0.000070341 -0.011052621 0.003939893 0.000092189 0.006083705 0.013454255 -0.000032533 0.033543766 -0.000338619 -0.000028961 -0.007360442 -0.012245568 0.000030514 0.000458715 0.000239889 -0.015258711 0.000417133 0.000183348 0.015084237 0.008364309 0.017426962 0.000022766 0.013162824 -0.005471874 0.000019686 -0.005453037 -0.000393453 -0.010030332 -0.005590962 -0.000415981 0.009889711 -0.013266048 -0.000724292 0.000207488 -0.006261911 0.000483644 0.000002948 0.001302087 -0.004580959 0.000007553 0.003950428 0.000966696 -0.004949298 0.003962506 0.000969789 0.004972675 0.004431941 -0.000942705 -0.000001340 -0.007291915 -0.001714886 0.000298201 -0.007283890 -0.001702580 -0.000309554 0.003121388 0.004622972 -0.000001339 0.004841032 -0.002660773 -0.000002727 -0.002465945 0.000176255 -0.005189511 -0.002446664 0.000169775 0.005154976 -0.005834559 -0.000107590 0.000016184 0.033543766 0.008520898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.292783771388 -518.292959502124 -0.000175730736 -518.292929295149 0.000030206975 -518.292969499829 -0.000040204680 -518.292865141731 0.000104358099 -518.292864828705 0.000000313025 -518.292865536513 -0.000000707808 -518.292865600991 -0.000000064478 -518.292865645266 -0.000000044275 -518.292865646772 -0.000000001506 -518.292865646855 -0.000000000083 -518.292865646871 -0.000000000016 -518.292865646865 0.000000000006 -518.292865647 13 5.155810739622e+02 -2.629567894036e+03 8.749626104327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 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 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 -14.268961 -10.143901 -10.136174 -10.100304 -10.095165 -10.095047 -10.091993 -10.064533 -10.044413 -10.044397 -10.033718 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0.00322 0.00006 0.00148 -0.00090 -0.00416 -0.00679 -0.00102 -0.00053 -0.00751 0.00000 0.00465 0.01069 0.01082 0.00000 -0.00223 0.00470 0.02197 0.00000 0.03420 0.01638 0.06775 0.00001 0.00224 -0.03483 -0.00001 -0.00004 0.00554 -0.09251 -0.02137 -0.00001 -0.00052 -0.17410 -0.00002 -0.00243 0.00000 0.00001 0.00002 0.00822 0.00001 0.00001 -0.02753 -0.20399 0.06685 0.00664 -0.19045 0.28464 -0.31728 0.21579 0.00010 0.25525 -0.49045 -0.00008 -0.53142 -0.00195 -0.56747 0.53508 -0.07086 0.00040 0.20781 -0.02740 0.00028 0.28586 -0.75409 -0.00075 -0.95624 -0.01622 -0.03452 -0.00044 0.28149 0.11448 -0.34693 0.12425 -0.28518 0.00165 0.21275 -0.00050 0.03953 -0.41291 -0.00579 2.03099 0.00082 0.75341 -0.19310 -1.68168 0.00004 0.11083 -0.00212 0.14350 0.64639 -0.00033 0.01505 -0.00132 0.45064 -0.06692 -0.85276 0.55548 0.63490 1.52384 -0.00124 3.34376 -0.00053 -0.88271 -0.00009 -0.00046 -1.29174 -0.59105 -0.22726 0.00251 0.01554 0.36672 0.00024 -0.81359 -0.14109 0.11437 0.88096 0.03509 0.00052 0.19254 -0.32741 -0.00296 -1.33158 1.11419 0.00873 -2.08213 1.18774 -2.25718 2.24605 -0.00214 0.74057 0.33946 -2.28752 -0.08060 0.07512 -0.04310 -0.06975 0.01372 0.00003 -0.08018 -0.08260 0.05190 -0.00004 0.04103 -0.03826 -0.00458 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.15932 0.83090 0.84645 0.69494 1.00943 1.00737 1.03559 0.04445 0.08840 0.38168 1.17445 0.81382 0.77129 0.40802 0.93913 0.85368 0.74828 -0.09337 -0.01654 0.19969 1.17429 0.81393 0.74671 0.42983 0.85949 0.83491 0.93090 -0.15163 0.23980 -0.16109 1.17440 0.81401 0.76008 0.55999 0.92934 0.94546 0.73937 -0.00867 0.15404 0.20208 1.17443 0.81410 0.77495 0.46873 0.82128 0.99901 0.75636 0.05733 0.12968 0.18509 1.17425 0.81428 0.73986 0.73229 0.93666 0.76319 0.99219 0.14639 0.07467 0.21150 1.17440 0.81403 0.75323 0.55369 0.92504 0.75945 0.92264 0.06937 0.24295 0.14649 1.17440 0.81403 0.75323 0.55366 0.92504 0.75946 0.92263 0.06936 0.24302 0.14646 1.17449 0.81407 0.77045 0.52620 0.93136 0.96176 0.68523 -0.00228 0.07984 0.19597 1.17439 0.81414 0.76091 0.54027 0.97360 0.90162 0.74070 0.12912 -0.09692 0.20632 1.17443 0.81414 0.75912 0.53239 0.91447 0.73771 0.94743 0.01082 0.22227 0.09061 1.17443 0.81414 0.75912 0.53238 0.91448 0.73771 0.94742 0.01081 0.22227 0.09061 1.17445 0.81414 0.76038 0.55090 0.95822 0.72694 0.90794 0.13585 0.22188 -0.03716 0.50581 0.19885 0.50791 0.20863 0.51283 0.23050 0.51284 0.23049 0.50844 0.24381 0.50432 0.20199 0.50432 0.20201 0.50696 0.20445 0.50537 0.21374 0.51186 0.22978 0.51186 0.22977 0.51166 0.22725 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 N C C C C C C C C C C C C H H H H H H H H H H H H -0.098526 0.201538 0.282857 -0.270097 -0.180947 -0.585261 -0.361288 -0.361297 -0.137086 -0.144160 -0.203373 -0.203366 -0.213540 0.295345 0.283460 0.256666 0.256671 0.247741 0.293686 0.293672 0.288591 0.280893 0.258362 0.258362 0.261097 1.00000 1.91967434e+00 -6.70013853e-01 -4.79333205e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8793 -1.7030 -0.0012 5.1680 -32.0334 -59.5520 -68.3915 -0.8888 0.0003 -0.0021 21.2923 -6.2264 -15.0659 -0.8888 0.0003 -0.0021 39.4768 -4.2963 0.0182 41.0840 7.3613 0.0108 -22.2081 1.5589 -0.0011 0.0411 -1754.9624 -444.2615 -294.1343 20.7872 0.0061 18.7223 0.0925 -0.0088 -0.0459 -454.4567 -441.0191 -158.0707 -0.0320 0.0033 1.2586 0 -518.2928656 4.105E-9 5.264E-4 15.8302709,-4.6291647,-11.2011062,-0.6607968,0.0002098,-0.0015485 C01 [X(C12H12N1)] 1.8928429 -0.5621343 -0.0002703 @ 0.001329518 -0.001476442 -0.000000629 -0.001459772 0.002461168 -0.000001944 -0.000036122 -0.000461791 0.000012812 0.001453015 -0.000483173 -0.000000064 0.000402702 0.000911684 0.000007692 0.000418814 -0.001157755 0.000001860 0.000051076 0.000347807 -0.000244371 0.000069315 0.000343972 0.000229725 -0.000369048 -0.000497443 -0.000001223 -0.000929795 0.000442819 -0.000002006 -0.000067849 -0.000111097 0.000508413 -0.000089306 -0.000109584 -0.000516763 0.000335269 0.000085831 0.000010574 -0.000420433 -0.000187557 -0.000001085 -0.000353938 -0.000162716 -0.000003605 0.000058888 -0.000038376 0.000284934 0.000057783 -0.000036643 -0.000283606 -0.000177164 0.000486632 -0.000000720 -0.000178675 0.000057391 -0.000238083 -0.000180583 0.000055911 0.000237543 -0.000047777 -0.000187650 0.000000900 0.000003252 -0.000204128 0.000000126 0.000001334 -0.000041146 0.000071187 0.000004167 -0.000041789 -0.000069128 0.000125329 0.000004075 -0.000002539 158.13509999999997 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000040532 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H12N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.13509999999997 1 1 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17403.inp" -scrdir="/scratch/" chk=000040532-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 000040532 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002467 0.000531 0.006515 0.002448 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.886497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.7313140043 154 360 154 45 45 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 25 25 25 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 0 158.13509999999997 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389692 0.000000 2.493608 1.493825 0.000000 2.406448 1.412319 2.541584 0.000000 1.378328 2.415090 3.772978 2.781728 0.000000 1.498124 2.495291 2.867070 3.783787 2.479087 0.000000 3.373263 2.523619 1.420138 3.407491 4.620978 3.513017 0.000000 3.372750 2.523640 1.420168 3.408045 4.620566 3.512105 2.459914 0.000000 2.798103 2.457113 3.836679 1.411944 2.425804 4.296105 4.677211 4.677597 0.000000 2.418908 2.826721 4.320196 2.437496 1.400120 3.780158 5.178338 5.178300 1.414953 0.000000 4.648279 3.818138 2.450831 4.675261 5.956111 4.525521 1.412745 2.832491 6.009389 6.558311 0.000000 4.647892 3.818123 2.450820 4.675623 5.955774 4.524816 2.832471 1.412717 6.009650 6.558252 2.450142 0.000000 5.169483 4.323805 2.830211 5.196784 6.522450 4.953801 2.451182 2.451192 6.577170 7.150392 1.414704 1.414730 0.000000 3.386497 2.153261 2.732918 1.092164 3.873530 4.646359 3.436215 3.437159 2.185847 3.437252 4.522431 4.523098 4.980643 0.000000 2.109858 3.377660 4.603444 3.872130 1.091656 2.619528 5.385580 5.384916 3.432867 2.185292 6.670286 6.669739 7.227385 4.963378 0.000000 3.438330 2.744968 2.190568 3.456554 4.506392 3.692791 1.096577 3.456424 4.548272 4.992672 2.175929 3.928898 3.442280 3.566361 5.241785 0.000000 3.437427 2.744981 2.190588 3.457490 4.505630 3.691258 3.456414 1.096575 4.548944 4.992578 3.928916 2.175917 3.442298 3.567937 5.240566 4.367775 0.000000 2.129816 3.394950 3.953775 4.536256 2.532759 1.099940 4.559621 4.558693 4.762031 3.932478 5.565897 5.565144 6.004871 5.496855 2.193395 4.618999 4.617383 0.000000 2.137431 2.793328 2.809647 4.119733 3.196808 1.100375 3.649314 2.983822 4.786077 4.410874 4.433121 3.905873 4.540661 4.862933 3.379201 4.124523 3.028834 1.797823 0.000000 2.137392 2.793199 2.809559 4.119544 3.196780 1.100377 2.984842 3.648395 4.785902 4.410776 3.906673 4.432399 4.540663 4.862735 3.379290 3.030629 4.123108 1.797834 1.791892 0.000000 3.892152 3.447560 4.719222 2.179833 3.422847 5.390168 5.495418 5.496008 1.094063 2.184226 6.781453 6.781886 7.343047 2.528375 4.351628 5.327045 5.328091 5.834523 5.859063 5.858864 0.000000 3.398491 3.918400 5.411494 3.440779 2.156294 4.635263 6.243826 6.243761 2.195108 1.092186 7.633152 7.633070 8.241683 4.362678 2.514408 5.993274 5.993131 4.582944 5.294579 5.294501 2.544113 0.000000 5.465657 4.694670 3.441317 5.484273 6.726330 5.288837 2.173279 3.927028 6.772701 7.317919 1.094577 3.442967 2.180691 5.294585 7.403393 2.497717 5.023396 6.267344 5.306119 4.512409 7.504750 8.366303 0.000000 5.465120 4.694685 3.441329 5.484852 6.725852 5.287819 3.927008 2.173276 6.773150 7.317872 3.442942 1.094577 2.180681 5.295616 7.402574 5.023378 2.497746 6.266212 4.511217 5.305105 7.505480 8.366220 4.349069 0.000000 6.241871 5.418490 3.924944 6.264278 7.602467 5.930330 3.442244 3.442224 7.654092 8.245112 2.179222 2.179209 1.094738 5.982716 8.279876 4.344337 4.344318 6.948514 5.464025 5.464057 8.392969 9.336421 2.512144 2.512064 0.000000 C12H12N(1+) 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 0 158.13509999999997 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25NC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s4;s5s9;s7;s8;s11s12;s4;s5;s7;s8;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8786506 0.4980555 0.4604659 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= 5253 NPrTT= 26874 LenC2= 4980 LenP2D= 17428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.15D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -518.119222593296 -518.088745698909 0.030476894387 -518.254613921407 -0.165868222498 -518.277149527336 -0.022535605929 -518.291158046398 -0.014008519062 -518.292759670525 -0.001601624127 -518.292941153609 -0.000181483084 -518.292951186426 -0.000010032817 -518.292863126450 0.000088059976 -518.292863341388 -0.000000214938 -518.292863332710 0.000000008677 -518.292863477293 -0.000000144583 -518.292863491679 -0.000000014387 -518.292863492125 -0.000000000445 -518.292863492164 -0.000000000039 -518.292863492174 -0.000000000010 -518.292863492 16 5.155810942287e+02 -2.629567874489e+03 8.749626027638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.29D-15 1.28D-09 XBig12= 3.39D+02 8.58D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.29D-15 1.28D-09 XBig12= 4.31D+01 1.07D+00. 75 vectors produced by pass 2 Test12= 6.29D-15 1.28D-09 XBig12= 2.15D-01 6.90D-02. 75 vectors produced by pass 3 Test12= 6.29D-15 1.28D-09 XBig12= 3.49D-05 6.82D-04. 51 vectors produced by pass 4 Test12= 6.29D-15 1.28D-09 XBig12= 7.04D-09 8.56D-06. 7 vectors produced by pass 5 Test12= 6.29D-15 1.28D-09 XBig12= 4.17D-13 6.40D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.28D-09 XBig12= 2.99D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.170 3.780 100.990 -0.004 0.020 95.532 322.616 6.197 192.037 -0.007 0.065 192.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756S Sun May 7 03:28:30 2017 -14.26896 -10.14390 -10.13617 -10.10030 -10.09517 -10.09505 -10.09199 -10.06453 -10.04441 -10.04439 -10.03372 -10.03369 -10.03199 -1.10186 -0.93183 -0.92481 -0.88787 -0.82929 -0.81453 -0.80710 -0.77081 -0.74206 -0.68308 -0.67934 -0.64767 -0.63018 -0.60811 -0.59474 -0.59071 -0.58003 -0.55502 -0.53678 -0.52823 -0.51929 -0.51035 -0.50386 -0.50252 -0.49983 -0.45552 -0.44166 -0.43668 -0.43633 -0.41575 -0.36040 -0.35775 -0.26084 -0.22845 -0.17814 -0.16895 -0.10475 -0.09367 -0.06172 -0.05476 -0.03943 -0.03079 -0.02436 -0.01941 -0.00827 0.00491 0.00928 0.01537 0.02057 0.03191 0.03258 0.04239 0.06613 0.06896 0.06982 0.07996 0.08731 0.09046 0.10600 0.11384 0.12397 0.14824 0.14859 0.15615 0.16213 0.16671 0.17104 0.18932 0.20024 0.20616 0.20673 0.21376 0.21727 0.23526 0.23534 0.24145 0.24327 0.25690 0.27125 0.27935 0.28582 0.29054 0.30308 0.31556 0.31701 0.33490 0.34143 0.36653 0.39202 0.39586 0.40704 0.43456 0.43724 0.46947 0.48592 0.49048 0.49326 0.51268 0.51872 0.53614 0.61323 0.61819 0.67902 0.70754 0.72995 0.75418 0.77345 0.79170 0.80015 0.81168 0.81547 0.87033 0.89294 0.89640 0.93041 0.97052 0.98018 0.99514 1.00909 1.04266 1.04758 1.07889 1.13201 1.14912 1.19932 1.22561 1.33467 1.38612 22.12533 22.25296 22.32863 22.37934 22.39768 22.42160 22.45391 22.46484 22.52797 22.53583 22.55862 22.64410 31.28545 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 N C C C C C C C C C C C C H H H H H H H H H H H H -0.098536 0.201546 0.282922 -0.270141 -0.180956 -0.585268 -0.361309 -0.361319 -0.137070 -0.144163 -0.203370 -0.203364 -0.213541 0.295352 0.283477 0.256665 0.256671 0.247743 0.293687 0.293673 0.288588 0.280892 0.258362 0.258361 0.261096 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.098536 0.201546 0.282922 0.025212 0.102521 0.249836 -0.104644 -0.104648 0.151518 0.136729 0.054992 0.054998 0.047555 1.00000 -1.90317308e+00 5.26221266e-01 -2.70165926e-04 1.80169622e+02 3.78006497e+00 1.00990279e+02 -3.78993699e-03 2.04720465e-02 9.55322998e+01 -50.6783 -9.7817 -4.8504 -0.0005 0.0001 0.0006 15.5995 79.4572 84.7120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.0295 79.4545 84.7002 100.0207 182.6499 267.8786 290.5823 302.2633 391.3694 421.1437 440.3101 520.7120 537.5835 563.7286 611.6667 627.6275 707.0235 722.3649 755.0863 769.5259 783.2948 792.9255 858.9576 901.2649 937.4700 973.2284 985.1503 986.7324 1004.8148 1015.3436 1021.7615 1034.2782 1047.4749 1061.6136 1085.7371 1120.7667 1144.1009 1173.0436 1185.0150 1188.4519 1195.8291 1285.8175 1304.3569 1317.0803 1328.4169 1369.3990 1413.9165 1429.9150 1450.4429 1460.8148 1462.9105 1479.5300 1504.7399 1563.5854 1580.5451 1601.5956 1617.8754 3029.7869 3131.7653 3132.4729 3136.8365 3145.1982 3152.9015 3164.9370 3172.6551 3179.5732 3189.6930 3196.9076 3207.8527 3.3684 3.9326 4.1220 1.1072 2.8622 4.2188 4.6940 3.7403 2.8332 3.0719 3.1428 4.3351 3.1033 4.3373 6.2005 6.8499 1.9200 5.4483 4.2886 1.7686 1.2395 4.8241 1.2394 1.3307 1.3480 1.3696 6.1894 1.3826 5.6250 1.3380 1.3688 2.3236 1.7755 2.0823 1.6329 1.3640 1.6820 2.4929 1.0550 1.1236 1.1181 2.4297 1.7940 1.3863 4.0747 6.4721 1.4941 2.1433 1.5434 1.0428 1.3789 1.5671 2.1398 5.8270 5.7381 5.8652 5.8490 1.0331 1.0902 1.0896 1.1034 1.1044 1.0904 1.0957 1.0913 1.1015 1.0921 1.0970 1.1018 0.0050 0.0146 0.0174 0.0065 0.0563 0.1784 0.2335 0.2013 0.2557 0.3210 0.3590 0.6925 0.5284 0.8121 1.3668 1.5898 0.5655 1.6750 1.4407 0.6171 0.4481 1.7870 0.5388 0.6368 0.6980 0.7643 3.5392 0.7931 3.3461 0.8127 0.8420 1.4645 1.1478 1.3827 1.1341 1.0094 1.2972 2.0211 0.8729 0.9350 0.9420 2.3668 1.7983 1.4169 4.2365 7.1509 1.7599 2.5820 1.9130 1.3112 1.7387 2.0212 2.8546 8.3934 8.4457 8.8641 9.0204 5.5875 6.2999 6.2993 6.3970 6.4371 6.3862 6.4666 6.4721 6.5613 6.5464 6.6056 6.6799 0.2051 0.2673 0.5582 1.0689 2.2490 3.0306 1.5214 0.4823 0.0010 2.2779 5.5436 10.7117 8.1339 4.0132 0.4414 2.0566 47.7242 0.6992 0.0666 53.1795 77.7967 5.0468 0.0103 0.4375 1.5634 0.2634 8.2282 0.0085 6.2127 0.0695 0.2399 3.0954 0.1083 0.9311 6.6305 2.3094 12.9107 15.1222 0.0021 0.2887 1.2387 4.3379 7.7266 0.8354 6.7316 0.4735 11.8688 12.2089 22.2749 33.0975 3.3965 26.0936 78.7310 41.5875 2.2905 1.4961 62.0704 1.8948 1.9891 1.9751 0.8271 5.4596 1.4015 7.2868 0.5265 5.6077 0.1999 2.0001 1.1861 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 0.16 0.01 -0.19 -0.02 -0.01 0.19 -0.02 0.00 0.00 -0.12 0.00 0.00 0.01 0.01 -0.18 -0.01 -0.01 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.19 0.02 -0.33 -0.02 -0.02 0.33 -0.02 0.00 0.00 -0.06 -0.20 0.06 0.29 0.20 -0.06 0.29 0.00 0.00 -0.19 0.00 0.00 0.03 0.02 -0.31 0.00 -0.02 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 0.14 -0.11 -0.02 0.07 0.11 0.02 0.07 0.00 0.00 -0.06 0.00 0.00 -0.25 -0.11 -0.02 -0.06 0.11 0.02 -0.06 0.00 0.00 -0.13 0.00 0.00 0.27 0.00 0.00 -0.28 -0.19 -0.04 0.12 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