Gaussian 09 GINC-KIMIK2080 CBGUSER 000066460 EM64L-G09RevD.01 30-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 102.0736 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26965.inp" -scrdir="/scratch/" chk=000066460.chk nprocshared=4 mem=3GB #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 000066460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 5 6 4 7 8 4 21 9 10 11 12 13 14 15 16 17 18 19 20 1.4014 1.4609 1.4604 1.4025 1.4612 1.4603 1.3133 1.0231 1.0959 1.0941 1.0948 1.0951 1.0954 1.0945 1.0955 1.0946 1.0952 1.0942 1.0948 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 7 4 1 1 2 1 1 1 9 9 10 1 1 1 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 21 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 122.9125 121.5388 114.6985 120.6177 123.6178 114.8889 110.1655 117.6712 122.003 120.3257 110.8805 110.2278 111.7428 108.0595 106.6626 109.1327 110.8711 111.1021 110.1473 107.2329 108.7494 108.6456 110.7465 110.4031 111.0762 108.3257 107.1139 109.0717 110.2319 111.6198 110.6355 108.9495 108.3152 106.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 2 3 2 3 9 10 11 9 10 11 12 13 14 12 13 14 1 3 1 3 15 16 17 15 16 17 18 19 20 18 19 20 1 2 -30.0946 149.9913 161.0262 -18.8879 -139.5821 100.8031 -20.7312 29.9934 -89.6215 148.8443 -37.2706 -156.4137 83.1477 152.9959 33.8527 -86.5858 150.0903 -29.9941 -41.1771 138.7385 -154.849 85.1761 -35.9529 35.484 -84.491 154.38 108.3757 -12.8459 -131.845 -82.3067 156.4718 37.4727 178.7426 -1.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2729 LenP2D= 9893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.91D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00462 0.00869 0.00893 0.01117 0.01520 0.01659 0.02505 0.02783 0.04298 0.07139 0.07306 0.07324 0.07352 0.07472 0.07543 0.07579 0.07601 0.15122 0.15656 0.15820 0.15970 0.16000 0.16000 0.16000 0.16004 0.16024 0.16059 0.16138 0.16407 0.17421 0.22554 0.22754 0.23333 0.23658 0.30477 0.33203 0.33682 0.34050 0.34182 0.34192 0.34210 0.34263 0.34282 0.34299 0.34312 0.34344 0.34422 0.34964 0.36764 0.36928 0.37216 0.39424 0.43784 0.48161 0.52238 0.66529 RFO step: Lambda=-3.07241233D-07. 1 2 3 0.00186574 0.00000340 0.00000000 0.00000329 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66041 2.78420 2.77828 2.69198 2.77307 2.78845 2.50150 1.95972 2.10105 2.09277 2.07931 2.07854 2.09134 2.09879 2.08852 2.10626 2.08503 2.09320 2.07972 2.10191 2.11295 2.05445 2.00420 2.05727 2.10695 2.00884 1.96895 1.99477 2.08437 2.20379 1.93300 1.93785 1.91758 1.88431 1.88764 1.90229 1.90760 1.90616 1.95452 1.92224 1.87295 1.90019 1.90445 1.97582 1.91914 1.87934 1.89086 1.89213 1.94150 1.91039 1.94017 1.89950 1.88543 1.88550 -0.72571 2.39361 2.93112 -0.23275 -1.78171 2.40820 0.30257 0.85847 -1.23480 2.94276 -0.58894 -2.69295 1.48410 3.03638 0.93236 -1.17377 2.84433 -0.27320 -0.80794 2.35772 -2.78702 1.40373 -0.71541 0.83707 -1.25536 2.90868 2.42056 0.32081 -1.76070 -1.21840 2.96503 0.88353 2.91440 -0.25237 0.00005 -0.00003 0.00010 0.00001 0.00001 -0.00006 0.00022 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00005 0.00007 -0.00002 0.00006 -0.00005 -0.00002 0.00007 -0.00013 0.00012 0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00006 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00011 -0.00018 -0.00004 -0.00009 -0.00005 -0.00017 0.00007 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00020 -0.00007 0.00012 -0.00008 0.00010 0.00023 -0.00025 0.00019 -0.00008 -0.00011 0.00008 0.00005 0.00003 -0.00005 -0.00006 -0.00006 0.00002 -0.00004 0.00004 0.00005 -0.00009 0.00003 0.00002 0.00006 -0.00005 -0.00007 0.00012 -0.00008 0.00012 0.00001 0.00006 -0.00008 -0.00004 -0.00007 0.00040 0.00046 -0.00016 -0.00010 -0.00093 -0.00096 -0.00093 -0.00044 -0.00046 -0.00044 -0.00070 -0.00075 -0.00078 -0.00126 -0.00131 -0.00134 -0.00046 -0.00052 0.00013 0.00006 -0.00008 -0.00005 0.00005 -0.00060 -0.00057 -0.00047 -0.00047 -0.00045 -0.00040 0.00001 0.00003 0.00008 -0.00019 -0.00012 0.00009 -0.00018 0.00025 0.00007 -0.00002 -0.00028 0.00037 0.00014 0.00001 0.00005 0.00001 -0.00007 -0.00012 -0.00005 -0.00009 0.00006 -0.00008 -0.00007 -0.00008 0.00009 -0.00017 -0.00002 -0.00039 -0.00001 -0.00037 -0.00026 0.00027 -0.00028 0.00028 -0.00001 0.00012 0.00033 -0.00003 -0.00011 -0.00017 -0.00015 0.00026 -0.00020 -0.00016 0.00009 -0.00005 0.00006 -0.00001 -0.00012 0.00019 -0.00025 0.00016 0.00003 -0.00030 0.00024 0.00052 -0.00018 -0.00016 -0.00013 -0.00033 -0.00074 0.00103 0.00062 0.00173 0.00157 0.00158 0.00051 0.00036 0.00036 -0.00390 -0.00405 -0.00389 -0.00268 -0.00284 -0.00267 0.00066 0.00110 -0.00080 -0.00036 -0.00149 -0.00108 -0.00118 -0.00007 0.00034 0.00024 0.00364 0.00389 0.00358 0.00228 0.00254 0.00222 0.00010 -0.00037 -0.00002 -0.00036 0.00020 -0.00002 -0.00007 -0.00045 0.00044 0.00017 0.00002 0.00006 0.00002 -0.00006 -0.00012 -0.00005 -0.00008 0.00007 -0.00009 -0.00005 -0.00005 0.00010 0.00003 -0.00009 -0.00027 -0.00009 -0.00027 -0.00004 0.00002 -0.00009 0.00020 -0.00012 0.00020 0.00038 0.00000 -0.00016 -0.00023 -0.00022 0.00028 -0.00023 -0.00012 0.00014 -0.00014 0.00008 0.00002 -0.00006 0.00014 -0.00032 0.00028 -0.00005 -0.00018 0.00025 0.00058 -0.00026 -0.00020 -0.00020 0.00007 -0.00028 0.00087 0.00051 0.00080 0.00062 0.00064 0.00007 -0.00011 -0.00008 -0.00460 -0.00480 -0.00467 -0.00394 -0.00414 -0.00401 0.00020 0.00058 -0.00068 -0.00030 -0.00157 -0.00113 -0.00113 -0.00067 -0.00023 -0.00023 0.00316 0.00344 0.00317 0.00229 0.00257 0.00230 -0.00009 -0.00049 2.66039 2.78384 2.77848 2.69196 2.77300 2.78801 2.50194 1.95989 2.10108 2.09283 2.07933 2.07848 2.09122 2.09875 2.08844 2.10633 2.08495 2.09315 2.07967 2.10201 2.11298 2.05436 2.00393 2.05717 2.10667 2.00881 1.96896 1.99469 2.08457 2.20367 1.93320 1.93823 1.91758 1.88415 1.88742 1.90207 1.90788 1.90593 1.95440 1.92238 1.87282 1.90027 1.90447 1.97576 1.91928 1.87902 1.89115 1.89208 1.94132 1.91064 1.94075 1.89924 1.88523 1.88530 -0.72563 2.39334 2.93199 -0.23223 -1.78091 2.40882 0.30321 0.85854 -1.23491 2.94267 -0.59354 -2.69776 1.47943 3.03243 0.92822 -1.17778 2.84454 -0.27262 -0.80861 2.35742 -2.78859 1.40260 -0.71654 0.83640 -1.25559 2.90845 2.42372 0.32425 -1.75752 -1.21611 2.96761 0.88583 2.91431 -0.25286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000042 0.007399 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.925274e-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 1 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 5 6 4 7 8 4 21 9 10 11 12 13 14 15 16 17 18 19 20 1.4078 1.4733 1.4702 1.4245 1.4674 1.4756 1.3237 1.037 1.1118 1.1074 1.1003 1.0999 1.1067 1.1106 1.1052 1.1146 1.1034 1.1077 1.1005 1.1123 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 4 4 5 4 4 7 4 1 1 2 1 1 1 9 9 10 1 1 1 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 21 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 121.063 117.7113 114.8321 117.8726 120.7192 115.0983 112.8122 114.2922 119.4259 126.268 110.7526 111.0307 109.8694 107.9631 108.154 108.9932 109.2975 109.2148 111.9858 110.1365 107.3124 108.8729 109.1169 113.2061 109.9584 107.6785 108.3385 108.4108 111.2397 109.4575 111.1638 108.8333 108.0271 108.0311 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 2 3 2 3 9 10 11 9 10 11 12 13 14 12 13 14 1 3 1 3 15 16 17 15 16 17 18 19 20 18 19 20 1 -41.5799 137.144 167.9407 -13.3355 -102.0847 137.9799 17.336 49.1868 -70.7487 168.6075 -33.7438 -154.2948 85.0325 173.9715 53.4205 -67.2522 162.9684 -15.653 -46.2913 135.0873 -159.6847 80.428 -40.99 47.9604 -71.9268 166.6552 138.6879 18.381 -100.8806 -69.8092 169.8839 50.6223 166.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399274 0.000000 2.374807 2.356234 0.000000 1.401434 1.402484 1.313333 0.000000 1.460913 2.917831 3.670085 2.514596 0.000000 1.460388 3.734884 2.890281 2.497566 2.459662 0.000000 3.695099 1.461242 2.879637 2.487912 4.170922 4.971612 0.000000 2.989504 1.460304 3.618973 2.523344 3.092992 4.301554 2.462483 0.000000 2.115780 3.930223 4.303868 3.330858 1.095899 2.552583 5.105762 4.187694 0.000000 2.106319 3.257171 4.341198 3.107152 1.094090 2.965792 4.604750 2.922650 1.772407 0.000000 2.125523 2.670210 3.831537 2.662055 1.094807 3.352272 3.660049 2.931258 1.757169 1.783485 0.000000 2.114595 3.944363 2.735997 2.683919 3.359336 1.095101 5.122779 4.514672 3.612187 3.718541 4.209487 0.000000 2.117671 4.442260 3.941865 3.377153 2.574942 1.095402 5.785513 4.715825 2.437375 2.781927 3.628528 1.763495 0.000000 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89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15907 0.83131 0.81091 0.65644 0.93997 0.99357 1.17355 0.06989 0.10735 0.37423 1.15905 0.83131 0.80662 0.65734 0.94041 1.02070 1.15193 0.07957 0.16158 0.35556 1.15971 0.83049 0.87718 0.76933 1.03931 0.96352 0.94533 0.19033 0.20741 0.38965 1.17445 0.81453 0.77934 0.17192 0.81838 0.89230 0.81862 0.07896 0.05289 0.21693 1.17423 0.81440 0.73475 0.69232 0.96379 0.82130 0.91646 0.22501 0.10552 0.19071 1.17424 0.81441 0.73688 0.68053 0.80923 0.93723 0.95293 0.10808 0.16883 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0.000000 4.290121 2.164410 3.123829 2.970609 5.038430 5.374423 1.114584 2.898175 5.742184 5.779769 4.550813 5.195324 6.209744 5.876022 1.792183 0.000000 3.899472 2.115680 2.743866 2.643872 4.404290 4.990118 1.103351 3.414477 4.809359 5.365558 3.866424 5.051267 5.931796 5.180896 1.790582 1.799022 0.000000 3.652459 2.142084 4.543694 3.353921 3.480112 5.072622 2.851551 1.107672 4.444192 3.711138 2.701832 5.441449 5.404134 5.776068 2.581932 3.433570 3.752596 0.000000 2.490565 2.114337 3.814149 2.601711 2.714492 3.692832 3.410603 1.100538 3.819975 2.734768 2.533652 3.989784 3.873645 4.594972 3.702281 3.810842 4.221358 1.795875 0.000000 3.739464 2.144677 4.042572 3.136959 4.223964 4.938299 2.709409 1.112285 5.262206 4.466621 3.796547 4.937977 5.340452 5.801559 2.871493 2.688597 3.767278 1.796294 1.790578 0.000000 3.247404 2.589193 1.037039 1.972869 4.436636 3.758047 2.551808 3.807772 4.874148 5.295078 4.454954 3.353187 4.779732 4.042490 3.654511 2.453737 2.363430 4.673943 4.186831 3.955752 0.000000 2.9833828 1.5617278 1.1906760 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= 105 105 105 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2733 LenP2D= 9891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -361.840031496693 -361.842604124099 -0.002572627406 -361.994143881500 -0.151539757402 -361.995366145415 -0.001222263915 -362.049661806085 -0.054295660669 -362.050877612413 -0.001215806328 -362.050944606845 -0.000066994432 -362.050951118217 -0.000006511372 -362.051096858789 -0.000145740573 -362.051096958023 -0.000000099234 -362.051096988300 -0.000000030276 -362.051097031733 -0.000000043433 -362.051097044342 -0.000000012609 -362.051097044417 -0.000000000075 -362.051097044443 -0.000000000026 -362.051097044441 0.000000000002 -362.051097044 16 3.605553063020e+02 -1.661732752846e+03 5.295067778356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17099746. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42112380e-01 1.37664721e+00 2.35525265e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004767645 0.003850520 -0.006568265 0.002959256 0.021119074 0.008993438 -0.021918168 -0.012797926 0.010381640 0.000733781 -0.002416028 -0.003087013 0.005878736 -0.000919327 -0.000038073 0.004787271 -0.007834692 -0.002073791 -0.006678613 -0.001893685 -0.000948568 -0.004752010 0.000147120 0.002403062 -0.006268332 -0.001880223 0.002401447 -0.000263500 0.011378937 -0.003066331 0.006201648 0.000184689 0.001702213 0.002717604 -0.005633572 -0.001351675 -0.001779838 0.007451789 -0.000663871 -0.006084628 -0.007025772 0.004582956 0.002567438 0.005973093 0.000306325 0.009626484 -0.007731454 -0.004591077 -0.002315913 -0.004300522 0.003701982 0.001673904 0.011980996 0.001997906 -0.005573962 -0.000350417 -0.001747584 0.007007989 -0.001316586 -0.003858896 0.006713207 -0.007986013 -0.008475824 0.021918168 0.006554497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.062888106071 -362.062903759788 -0.000015653717 -362.062902092844 0.000001666944 -362.062904003460 -0.000001910616 -362.062904048584 -0.000000045124 -362.062904050507 -0.000000001922 -362.062904050578 -0.000000000071 -362.062904050594 -0.000000000017 -362.062904050597 -0.000000000003 -362.062904051 9 3.602323609138e+02 -1.658325137732e+03 5.280145165657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17099464. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -14.010805 -14.004419 -13.942348 -9.976805 -9.922839 -9.921686 -9.915960 -9.901987 -0.888103 -0.823807 -0.765943 -0.652630 -0.638205 -0.625114 -0.574185 -0.483074 -0.463056 -0.432074 -0.418354 -0.398456 -0.389327 -0.382700 -0.358302 -0.355073 -0.340947 -0.336698 -0.328207 -0.319417 -0.283431 -0.194820 -0.173377 -0.168309 0.012962 0.069338 0.087180 0.095123 0.102228 0.114159 0.119055 0.129872 0.138157 0.147293 0.151881 0.166875 0.176353 0.180529 0.189120 0.197728 0.210259 0.217769 0.226043 0.250084 0.256791 0.277216 0.285072 0.289079 0.305978 0.317662 0.329769 0.353743 0.362105 0.368311 0.376429 0.413040 0.431344 0.459472 0.472352 0.508288 0.560780 0.593056 0.608711 0.653479 0.667336 0.680559 0.743537 0.799139 0.817343 0.854378 0.875693 0.908684 0.929978 0.970516 0.996865 1.041905 1.053292 1.078919 1.095130 1.112853 1.121008 1.127952 1.142075 1.165427 1.200004 1.212150 1.309080 1.381946 1.458491 1.499952 22.419016 22.538892 22.545000 22.575920 22.592262 31.478442 31.545717 31.582197 22.048282 22.048015 22.047954 15.960298 15.958015 15.958046 15.957966 15.958005 1.809476 1.875895 1.951304 1.445363 1.455988 1.612356 1.555357 1.529466 1.310446 1.353400 1.079978 1.038146 1.370921 1.271534 1.179011 1.036204 1.069760 1.201597 1.286097 1.186965 1.342972 1.767219 1.735566 1.714577 1.928952 1.161332 1.355325 1.257238 1.365240 1.170238 1.247787 1.126830 1.021933 1.207666 1.173754 1.128782 1.179977 1.281477 1.199091 1.358730 1.496205 1.187323 1.314013 1.096199 1.279180 1.731731 2.323841 1.284482 1.640224 1.633894 1.183847 1.704810 2.679251 2.429235 1.408903 2.620264 2.279990 1.408896 1.727422 2.445031 2.632659 2.649721 2.096774 2.253780 2.265900 2.418923 2.237492 2.674643 2.340701 3.044343 3.056027 3.064349 3.048764 2.595182 2.879495 2.561475 2.599303 2.588987 2.620213 2.600841 2.607969 2.652968 2.691548 2.646188 2.596817 2.706296 2.637705 3.587262 4.206143 4.095620 57.393201 57.391273 57.391129 57.396261 57.396650 80.071712 80.072082 80.068873 3.602323609138D+02 PT729.200S 2017-05-30T21:04:14.000+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 N N N C C C C C H H H H H H H H H H H H H -0.116284 -0.164070 -0.372255 0.181683 -0.638497 -0.625168 -0.665059 -0.638540 0.233467 0.223264 0.241905 0.256180 0.209725 0.238539 0.230575 0.226525 0.255201 0.222744 0.243699 0.228570 0.227796 0.00000 -9.92169 -9.91596 -9.90199 -0.88810 -0.82381 -0.76594 -0.65263 -0.63820 -0.62511 -0.57418 -0.48307 -0.46306 -0.43207 -0.41835 -0.39846 -0.38933 -0.38270 -0.35830 -0.35507 -0.34095 -0.33670 -0.32821 -0.31942 -0.28343 -0.19482 -0.17338 -0.16831 0.01296 0.06934 0.08718 0.09512 0.10223 0.11416 0.11905 0.12987 0.13816 0.14729 0.15188 0.16687 0.17635 0.18053 0.18912 0.19773 0.21026 0.21777 0.22604 0.25008 0.25679 0.27722 0.28507 0.28908 0.30598 0.31766 0.32977 0.35374 0.36210 0.36831 0.37643 0.41304 0.43134 0.45947 0.47235 0.50829 0.56078 0.59306 0.60871 0.65348 0.66734 0.68056 0.74354 0.79914 0.81734 0.85438 0.87569 0.90868 0.92998 0.97052 0.99687 1.04190 1.05329 1.07892 1.09513 1.11285 1.12101 1.12795 1.14208 1.16543 1.20000 1.21215 1.30908 1.38195 1.45849 1.49995 22.41902 22.53889 22.54500 22.57592 22.59226 31.47844 31.54572 31.58220 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 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 -14.01081 -14.00442 -13.94235 -9.97681 -9.92284 -9.92169 -9.91596 -9.90199 -0.88810 -0.82381 -0.76594 -0.65263 -0.63820 -0.62511 -0.57418 -0.48307 -0.46306 -0.43207 -0.41835 -0.39846 -0.38933 -0.38270 -0.35830 -0.35507 -0.34095 -0.33670 -0.32821 -0.31942 -0.28343 -0.19482 -0.17338 -0.16831 0.01296 0.06934 0.08718 0.09512 0.10223 0.11416 0.11905 0.12987 0.13816 0.14729 0.15188 0.16687 0.17635 0.18053 0.18912 0.19773 0.21026 0.21777 0.22604 0.25008 0.25679 0.27722 0.28507 0.28908 0.30598 0.31766 0.32977 0.35374 0.36210 0.36831 0.37643 0.41304 0.43134 0.45947 0.47235 0.50829 0.56078 0.59306 0.60871 0.65348 0.66734 0.68056 0.74354 0.79914 0.81734 0.85438 0.87569 0.90868 0.92998 0.97052 0.99687 1.04190 1.05329 1.07892 1.09513 1.11285 1.12101 1.12795 1.14208 1.16543 1.20000 1.21215 1.30908 1.38195 1.45849 1.49995 22.41902 22.53889 22.54500 22.57592 22.59226 31.47844 31.54572 31.58220 -0.00031 0.59308 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.06983 -0.08499 0.03634 -0.00411 0.00552 0.01630 0.03812 -0.04369 0.01565 0.00118 0.00164 0.00601 0.01164 0.00023 0.00104 -0.00052 0.00061 -0.00096 -0.00037 -0.00102 0.00661 -0.01008 -0.01048 -0.01247 -0.01337 -0.03736 0.00337 -0.01029 -0.05889 0.00835 0.00454 0.01837 0.00651 -0.00753 0.02000 0.00880 0.00017 -0.01128 -0.00181 -0.00324 -0.00024 0.01580 -0.00392 0.00726 -0.01020 -0.00960 0.04208 0.01161 -0.00308 -0.03768 0.00014 -0.01396 -0.03452 0.02570 -0.00959 0.00062 -0.01382 0.00044 -0.01092 0.00413 0.00987 0.01095 -0.00437 -0.01499 -0.00102 0.00993 0.00416 0.00409 0.00898 0.00435 -0.00567 -0.01236 0.00658 -0.02871 -0.01391 -0.00294 0.00373 -0.00346 -0.01413 0.00502 0.00254 -0.00048 0.01076 0.00303 -0.02933 0.01366 0.00065 0.07487 -0.03945 0.11372 -0.01081 0.00003 -0.00305 0.00244 -0.00272 -1.08482 1.18270 0.72611 -0.00021 0.44311 0.00008 0.00004 0.00003 0.00000 0.00001 0.00002 -0.08929 -0.10908 0.04681 -0.00535 0.00718 0.02108 0.04952 -0.05691 0.02024 0.00147 0.00212 0.00787 0.01528 0.00029 0.00131 -0.00064 0.00079 -0.00114 -0.00045 -0.00137 0.00859 -0.01303 -0.01364 -0.01645 -0.01739 -0.04929 0.00426 -0.01370 -0.07575 0.01009 0.00551 0.02373 0.00824 -0.00955 0.02591 0.01134 0.00036 -0.01407 -0.00222 -0.00423 -0.00052 0.02057 -0.00530 0.00961 -0.01313 -0.01244 0.05635 0.01526 -0.00414 -0.05075 -0.00046 -0.01721 -0.04733 0.03617 -0.01300 -0.00091 -0.01878 0.00293 -0.01674 0.00581 0.01494 0.01526 -0.00584 -0.02160 0.00021 0.01460 0.00570 0.00780 0.01512 0.00733 -0.01041 -0.01948 0.00967 -0.04544 -0.02334 -0.00506 0.00596 -0.00462 -0.02252 0.00768 0.00435 0.00053 0.01860 0.00551 -0.04860 0.02084 0.00020 0.12670 -0.06622 0.19203 0.00705 -0.00016 0.00207 -0.00146 0.00174 1.18807 -1.29877 -0.79854 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-0.01785 0.00029 0.00023 0.00107 -0.00034 0.00111 0.00064 -0.00005 0.00109 -0.00798 -0.00958 0.00670 0.00181 0.00523 0.02540 0.01491 0.04695 -0.08942 0.11366 0.00679 0.02757 -0.10241 0.06869 0.06739 0.00960 0.03486 0.00504 -0.02403 0.03064 0.00601 0.13079 0.02225 -0.11360 0.01931 -0.55113 -0.73107 -0.08324 0.26461 -0.30751 0.55275 0.70352 0.13164 0.30940 -0.03185 0.04870 -0.30828 -0.14166 0.04178 0.43252 -0.06111 0.31581 -0.76541 0.32999 -0.48163 0.04340 -0.03335 0.43365 -0.20653 0.08844 -0.35692 1.16549 0.43488 0.63735 -0.39745 0.22526 0.85128 -0.14705 0.28498 -0.53064 0.13035 -0.11750 0.10377 -0.24227 -0.11075 0.57245 -1.30692 0.15787 1.04488 -0.11205 -0.72684 0.38712 -0.28035 -0.21597 1.99527 -0.15386 -0.57598 -0.51911 1.06891 0.27432 -0.26543 0.07783 -0.39661 -0.08346 0.31290 0.50821 0.20841 0.77408 -0.29045 -0.41578 -0.00873 -0.05635 -0.03376 -0.00443 -0.03313 -0.02931 -0.00449 -0.01041 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15917 0.83119 0.81763 0.68367 0.94053 0.99390 1.14479 0.08883 0.12842 0.35503 1.15918 0.83118 0.81439 0.69056 0.93524 1.00753 1.13155 0.09260 0.15656 0.34031 1.15978 0.83043 0.88119 0.78291 1.05545 0.93457 0.93796 0.23105 0.17549 0.38964 1.17449 0.81443 0.78021 0.19513 0.81980 0.88355 0.80652 0.08867 0.02454 0.21466 1.17427 0.81440 0.73249 0.70282 0.96398 0.83201 0.88602 0.21700 0.12781 0.18277 1.17428 0.81439 0.73608 0.68349 0.81554 0.92444 0.93996 0.11556 0.16579 0.23214 1.17427 0.81440 0.73255 0.69412 0.83569 0.91967 0.92757 0.13169 0.20452 0.20960 1.17428 0.81439 0.73271 0.70352 0.96205 0.84166 0.87592 0.21913 0.13396 0.17494 0.51058 0.26986 0.51282 0.26777 0.51105 0.23142 0.50730 0.22969 0.51353 0.28568 0.50982 0.26833 0.51246 0.26400 0.50998 0.27696 0.50983 0.23770 0.51253 0.26749 0.51045 0.22812 0.51101 0.27306 0.50686 0.26706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C H H H H H H H H H H H H H -0.143157 -0.159093 -0.378481 0.197992 -0.633567 -0.601668 -0.644089 -0.632572 0.219558 0.219405 0.257535 0.263008 0.200785 0.221844 0.223532 0.213065 0.252471 0.219987 0.261421 0.215934 0.226086 0.00000 6.37581877e-01 1.05906437e+00 -7.61871190e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6206 2.6919 -0.1936 3.1480 -44.0682 -53.3090 -51.0784 -3.6324 0.0586 0.6397 5.4170 -3.8238 -1.5932 -3.6324 0.0586 0.6397 -0.2788 0.7018 -1.4525 8.5608 -3.7852 0.2078 -0.0459 -3.5198 -2.6974 -1.5140 -855.9179 -454.2755 -163.1634 2.4441 -3.9745 -20.4148 6.4820 -12.4043 1.9259 -211.3546 -167.2655 -100.7143 1.4683 0.0066 -0.6431 0 -362.0629041 4.129E-9 4.726E-5 4.0274028,-2.842915,-1.1844878,-2.7005742,0.0435412,0.4756344 C01 [X(C5H13N3)] 0.6375819 1.0590644 -0.0761871 @ 0.000089268 0.000115174 -0.000004733 -0.000013986 0.000096426 0.000073113 0.000026683 -0.000163086 0.000011338 -0.000033221 0.000107407 -0.000023528 -0.000017772 -0.000054283 -0.000057014 -0.000130306 -0.000041755 -0.000026129 0.000012191 0.000018124 0.000055879 -0.000056037 -0.000100337 0.000011644 0.000017368 0.000003156 -0.000009803 0.000001175 0.000033361 0.000028028 0.000007343 0.000004511 0.000009348 -0.000028295 0.000033639 0.000002573 0.000020975 -0.000010536 0.000044819 0.000037678 -0.000014222 -0.000009062 -0.000009574 -0.000024426 -0.000031660 0.000005968 0.000011526 -0.000023104 0.000020645 0.000014328 -0.000022813 -0.000002546 -0.000031922 -0.000002558 0.000027739 0.000026694 0.000012683 -0.000006336 0.000032614 -0.000030358 0.000031039 -0.000056394 -0.000008665 102.0736 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000066460 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27531.inp" -scrdir="/scratch/" chk=000066460-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000051 0.017552 0.005816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 408.0153676516 106 244 106 32 32 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 21 21 21 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 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379363 0.000000 2.359115 2.452064 0.000000 1.407828 1.424536 1.323738 0.000000 1.473337 2.900357 3.605390 2.508626 0.000000 1.470201 3.722164 2.760568 2.463422 2.480235 0.000000 3.707708 1.467445 2.920407 2.477353 4.218061 4.936742 0.000000 2.934258 1.475585 3.665465 2.520756 3.189881 4.278183 2.483485 0.000000 2.137230 3.698376 3.973187 3.128510 1.111830 2.687322 4.856353 4.217795 0.000000 2.137346 3.628555 4.465329 3.334709 1.107446 2.851381 5.030883 3.492019 1.795014 0.000000 2.117407 2.444631 3.809127 2.601291 1.100323 3.410735 3.616260 2.689914 1.791428 1.797308 0.000000 2.107160 3.909406 2.476563 2.582876 3.411865 1.099915 4.979666 4.497983 3.725847 3.787289 4.215633 0.000000 2.111214 4.428414 3.813814 3.344884 2.689343 1.106691 5.764757 4.677067 2.914430 2.615762 3.734987 1.809056 0.000000 2.148861 4.285275 3.013819 2.974338 2.838534 1.110633 5.352364 5.066716 2.597191 3.371958 3.757092 1.780554 1.803731 0.000000 4.423491 2.106451 3.984218 3.371872 4.631497 5.770114 1.105198 2.652490 5.282290 5.366494 3.814193 5.927155 6.511419 6.191657 0.000000 4.290121 2.164409 3.123829 2.970609 5.038429 5.374422 1.114585 2.898174 5.742183 5.779769 4.550812 5.195324 6.209743 5.876021 1.792183 0.000000 3.899472 2.115680 2.743866 2.643873 4.404290 4.990117 1.103352 3.414478 4.809359 5.365558 3.866424 5.051268 5.931796 5.180895 1.790582 1.799022 0.000000 3.652459 2.142084 4.543694 3.353921 3.480113 5.072623 2.851550 1.107672 4.444192 3.711138 2.701832 5.441449 5.404134 5.776068 2.581931 3.433569 3.752596 0.000000 2.490565 2.114337 3.814148 2.601711 2.714491 3.692831 3.410603 1.100538 3.819975 2.734768 2.533651 3.989784 3.873644 4.594971 3.702281 3.810842 4.221358 1.795876 0.000000 3.739465 2.144678 4.042572 3.136960 4.223965 4.938300 2.709409 1.112285 5.262206 4.466621 3.796547 4.937978 5.340452 5.801559 2.871493 2.688597 3.767279 1.796294 1.790579 0.000000 3.247404 2.589194 1.037040 1.972870 4.436637 3.758047 2.551809 3.807773 4.874148 5.295078 4.454954 3.353188 4.779732 4.042490 3.654511 2.453737 2.363430 4.673943 4.186831 3.955752 0.000000 C5H13N3 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 0 102.0736 AuxInfo=1/0/N:5,6,7,8,4,3,1,2/E:(1,2,3,4)(7,8)/CRV:5.3,6.2/rA:21NNN2C3CCCCHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9833828 1.5617280 1.1906761 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= 2775 NPrTT= 13737 LenC2= 2733 LenP2D= 9891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -361.865772612369 -361.866203160270 -0.000430547901 -362.006072093437 -0.139868933167 -362.002528077136 0.003544016301 -362.055453711048 -0.052925633911 -362.062575355501 -0.007121644453 -362.062748410978 -0.000173055477 -362.062761346412 -0.000012935434 -362.062918896420 -0.000157550008 -362.062918984172 -0.000000087752 -362.062919064639 -0.000000080467 -362.062919074802 -0.000000010163 -362.062919086039 -0.000000011237 -362.062919086194 -0.000000000155 -362.062919086221 -0.000000000027 -362.062919086215 0.000000000006 -362.062919086 16 3.602322572762e+02 -1.658324944107e+03 5.280144000935e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17099644. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17099759. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 1.23D+02 7.57D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 5.20D+01 2.21D+00. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 1.52D-01 4.99D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 2.41D-05 5.19D-04. 25 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 9.36D-10 3.88D-06. 2 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 2.96D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 279 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.655 -1.614 83.416 1.659 -0.101 57.098 134.056 -1.878 154.091 1.532 0.098 87.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT461.100S 2017-05-30T21:06:22.000+02:00 -14.01081 -14.00443 -13.94235 -9.97681 -9.92284 -9.92169 -9.91596 -9.90199 -0.88811 -0.82381 -0.76595 -0.65263 -0.63821 -0.62512 -0.57419 -0.48308 -0.46306 -0.43208 -0.41836 -0.39846 -0.38933 -0.38270 -0.35830 -0.35507 -0.34095 -0.33670 -0.32821 -0.31942 -0.28343 -0.19482 -0.17338 -0.16831 0.01296 0.06933 0.08718 0.09512 0.10223 0.11416 0.11905 0.12987 0.13816 0.14729 0.15188 0.16687 0.17635 0.18053 0.18912 0.19773 0.21026 0.21776 0.22604 0.25008 0.25678 0.27721 0.28507 0.28907 0.30598 0.31765 0.32977 0.35373 0.36210 0.36830 0.37642 0.41304 0.43134 0.45946 0.47234 0.50826 0.56078 0.59304 0.60870 0.65347 0.66731 0.68055 0.74354 0.79912 0.81733 0.85437 0.87570 0.90868 0.92998 0.97052 0.99686 1.04190 1.05329 1.07892 1.09513 1.11285 1.12101 1.12794 1.14207 1.16543 1.20000 1.21214 1.30908 1.38194 1.45847 1.49993 22.41901 22.53889 22.54499 22.57592 22.59226 31.47844 31.54571 31.58219 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 N N N C C C C C H H H H H H H H H H H H H -0.143171 -0.159122 -0.378399 0.197879 -0.633481 -0.601647 -0.644117 -0.632554 0.219538 0.219388 0.257524 0.263008 0.200774 0.221838 0.223538 0.213079 0.252482 0.219986 0.261424 0.215939 0.226092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N C C C C C -0.143171 -0.159122 -0.152307 0.197879 0.062969 0.083973 0.044982 0.064796 0.00000 -6.24907015e-01 -1.06643408e+00 -7.78190497e-02 9.16551202e+01 -1.61357733e+00 8.34157532e+01 1.65943376e+00 -1.01124427e-01 5.70978757e+01 -0.0009 -0.0008 -0.0007 8.9122 14.3118 14.6797 93.7875 107.8512 127.1102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.7703 107.8408 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