Gaussian 09 GINC-KIMIK2035 CBGUSER 000097525 EM64L-G09RevD.01 27-Jun-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 128.091 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6160.inp" -scrdir="/scratch/" chk=000097525.chk nprocshared=4 mem=7GB #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 000097525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 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 (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 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 2 5 10 6 10 18 19 10 20 7 8 7 9 11 12 13 14 15 16 17 1.344 1.364 1.3797 1.3357 1.3719 1.0143 1.0147 1.3005 1.0259 1.3735 1.4752 1.4079 1.4723 1.0805 1.0947 1.0959 1.0944 1.0949 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 10 10 18 10 1 1 7 2 2 7 5 5 6 5 5 5 12 12 13 6 6 6 15 15 16 1 1 3 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 10 10 6 18 19 19 20 7 8 8 7 9 9 6 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 4 4 113.8316 118.1613 128.0071 103.1197 121.2404 121.7399 117.0196 108.7574 105.8647 123.1759 130.9594 112.7077 119.7927 127.4996 104.4763 127.0322 128.4915 111.7732 110.2918 111.3057 106.7964 109.4814 106.981 110.7042 111.3653 110.7021 107.8038 108.3259 107.8126 120.0641 117.6714 122.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 2 2 10 10 2 2 5 5 1 1 18 18 19 19 20 20 1 1 8 8 1 1 1 7 7 7 2 2 9 9 2 2 2 7 7 7 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 2 2 5 5 5 5 10 10 10 10 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 7 8 7 8 3 4 3 4 7 9 1 4 1 4 1 3 6 11 6 11 12 13 14 12 13 14 5 11 5 11 15 16 17 15 16 17 0.0074 -179.9714 -0.0177 179.9752 179.9586 -0.0485 29.9457 -150.0275 -150.0296 29.9971 0.0059 179.9679 -179.9977 -0.0257 0.0396 -179.9884 -179.9946 0.0327 0.0193 -179.9966 -179.9728 0.0113 50.7974 169.4467 -71.9708 -129.2117 -10.5624 108.0201 -0.0164 179.9998 -179.9748 0.0414 60.0632 179.9867 -60.0801 -119.981 -0.0574 119.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3129 LenP2D= 11274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.18D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00623 0.01133 0.01672 0.01684 0.01766 0.02065 0.02186 0.02289 0.02554 0.02945 0.03431 0.03952 0.07354 0.07425 0.07467 0.07478 0.14107 0.15938 0.15998 0.16000 0.16004 0.16011 0.16035 0.16061 0.16131 0.16548 0.23521 0.24766 0.24966 0.25002 0.25661 0.32122 0.34068 0.34165 0.34247 0.34252 0.34282 0.34421 0.35264 0.35989 0.36362 0.39913 0.43187 0.43745 0.45040 0.45417 0.47501 0.49812 0.51387 0.53863 0.57502 0.58903 0.70344 RFO step: Lambda=-3.96632639D-07. 1 2 3 0.00173318 0.00000355 0.00000000 0.00001444 0.00001404 0.00001404 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 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 2.66348 2.64407 2.71618 2.57212 2.61601 1.91734 1.93607 2.47924 1.95778 2.65211 2.83254 2.70869 2.84395 2.05595 2.08461 2.08496 2.08511 2.08806 2.08310 2.08794 1.95745 2.05258 2.27315 1.82762 2.10445 2.04309 2.13557 1.97509 1.83654 2.18992 2.25673 1.93276 2.10575 2.24468 1.87041 2.19574 2.21704 1.94536 1.90629 1.94508 1.91328 1.84108 1.91177 1.94128 1.92930 1.94120 1.88737 1.87482 1.88766 1.94014 2.06800 2.27504 -0.00050 3.14071 0.00006 3.14157 -3.14108 0.00042 -0.00214 3.14031 3.13898 -0.00175 0.00074 -3.14099 3.12984 -0.01274 0.00140 -3.14118 3.14062 0.00008 0.00039 -3.14099 -3.14111 0.00069 1.01409 3.13083 -1.03769 -2.12761 -0.01087 2.10379 -0.00073 3.14064 3.14102 -0.00079 1.05291 -3.13336 -1.03613 -2.08886 0.00806 2.10529 0.00000 -0.00027 0.00008 -0.00008 -0.00002 -0.00002 0.00005 -0.00005 -0.00004 0.00003 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00004 0.00006 -0.00008 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00015 -0.00013 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00008 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00036 0.00005 0.00044 -0.00001 0.00008 0.00000 0.00021 -0.00018 -0.00005 -0.00008 -0.00001 -0.00021 0.00004 0.00001 0.00005 -0.00009 -0.00003 -0.00004 -0.00003 -0.00002 -0.00021 -0.00005 0.00026 0.00002 0.00007 -0.00061 0.00034 0.00022 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00009 0.00007 -0.00017 -0.00007 0.00003 -0.00013 0.00014 -0.00029 0.00032 -0.00012 0.00000 0.00002 0.00005 0.00001 0.00005 -0.00020 -0.00004 0.00024 0.00017 0.00081 0.00018 0.00002 -0.00056 -0.00072 0.00172 0.00184 0.00249 0.00261 -0.00046 -0.00020 0.00186 0.00171 -0.00139 -0.00153 0.00001 0.00016 -0.00044 -0.00009 -0.00027 0.00007 -0.00057 -0.00042 -0.00008 -0.00078 -0.00063 -0.00028 0.00058 0.00023 0.00030 -0.00005 -0.00015 -0.00016 -0.00009 0.00016 0.00015 0.00021 -0.00001 -0.00045 0.00005 -0.00012 -0.00007 -0.00006 0.00006 -0.00004 -0.00008 0.00006 0.00001 0.00002 -0.00003 -0.00005 0.00007 -0.00003 -0.00008 -0.00001 -0.00001 -0.00003 0.00005 0.00004 -0.00009 -0.00001 -0.00005 -0.00018 0.00023 0.00025 0.00008 -0.00022 0.00014 -0.00001 0.00000 0.00002 -0.00011 0.00005 0.00006 -0.00005 0.00013 0.00011 -0.00040 0.00010 0.00010 0.00004 0.00006 -0.00004 -0.00007 0.00004 -0.00004 0.00022 -0.00036 0.00014 0.00023 0.00028 0.00003 -0.00006 -0.00004 -0.00013 -0.00096 -0.00065 -0.00089 -0.00058 -0.00039 -0.00005 0.00150 0.00115 0.00132 0.00096 -0.00052 -0.00014 -0.00026 -0.00027 -0.00016 -0.00018 0.00523 0.00478 0.00506 0.00512 0.00467 0.00495 0.00042 0.00044 0.00005 0.00006 0.00037 0.00035 0.00032 0.00077 0.00075 0.00073 0.00035 -0.00040 0.00049 -0.00013 0.00001 -0.00006 0.00026 -0.00023 -0.00012 -0.00002 -0.00001 -0.00018 0.00001 -0.00004 0.00013 -0.00012 -0.00011 -0.00004 -0.00004 -0.00005 -0.00016 -0.00001 0.00017 0.00001 0.00010 -0.00071 0.00065 0.00047 0.00016 -0.00026 0.00010 0.00000 -0.00003 0.00003 -0.00002 0.00012 -0.00010 -0.00012 0.00016 -0.00002 -0.00026 -0.00019 0.00042 -0.00008 0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00040 0.00038 0.00040 0.00109 0.00020 -0.00005 -0.00060 -0.00085 0.00076 0.00119 0.00159 0.00203 -0.00085 -0.00025 0.00336 0.00286 -0.00007 -0.00057 -0.00051 0.00002 -0.00070 -0.00037 -0.00043 -0.00010 0.00466 0.00436 0.00498 0.00434 0.00404 0.00466 0.00100 0.00067 0.00034 0.00001 0.00022 0.00018 0.00022 0.00094 0.00090 0.00094 2.66383 2.64367 2.71667 2.57199 2.61602 1.91728 1.93633 2.47902 1.95766 2.65208 2.83253 2.70850 2.84396 2.05591 2.08474 2.08484 2.08501 2.08802 2.08307 2.08789 1.95729 2.05257 2.27332 1.82764 2.10455 2.04237 2.13622 1.97556 1.83670 2.18966 2.25683 1.93276 2.10571 2.24471 1.87039 2.19586 2.21694 1.94524 1.90645 1.94507 1.91302 1.84089 1.91219 1.94121 1.92936 1.94118 1.88735 1.87487 1.88767 1.94016 2.06760 2.27542 -0.00010 -3.14139 0.00026 3.14152 3.14150 -0.00043 -0.00139 3.14150 3.14058 0.00027 -0.00011 -3.14124 3.13320 -0.00988 0.00134 3.14144 3.14011 0.00010 -0.00031 -3.14136 -3.14155 0.00059 1.01875 3.13519 -1.03272 -2.12327 -0.00683 2.10845 0.00027 3.14131 3.14136 -0.00078 1.05313 -3.13318 -1.03591 -2.08792 0.00896 2.10623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000046 0.006956 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.746388e-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 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 2 5 10 6 10 18 19 10 20 7 8 7 9 11 12 13 14 15 16 17 1.4095 1.3992 1.4373 1.3611 1.3843 1.0146 1.0245 1.312 1.036 1.4034 1.4989 1.4334 1.505 1.088 1.1031 1.1033 1.1034 1.105 1.1023 1.1049 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 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 2 2 5 1 10 10 18 10 1 1 7 2 2 7 5 5 6 5 5 5 12 12 13 6 6 6 15 15 16 1 1 3 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 10 10 6 18 19 19 20 7 8 8 7 9 9 6 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 4 4 112.1537 117.6044 130.2419 104.7151 120.5761 117.0602 122.3592 113.1644 105.2258 125.4731 129.3011 110.7391 120.6503 128.6106 107.1664 125.8066 127.0271 111.461 109.2222 111.445 109.623 105.486 109.5363 111.2274 110.5407 111.2226 108.1381 107.4193 108.1548 111.1618 118.4879 130.3503 -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 = 0.0001|-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|-DE/DX = 0.0|-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 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 5 10 2 2 10 10 2 2 5 5 1 1 18 18 19 19 20 20 1 1 8 8 1 1 1 7 7 7 2 2 9 9 2 2 2 7 7 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 5 5 5 5 10 10 10 10 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 6 6 7 8 7 8 3 4 3 4 7 9 1 4 1 4 1 3 6 11 6 11 12 13 14 12 13 14 5 11 5 11 15 16 17 15 16 -0.0287 -180.0507 0.0035 179.9984 180.0291 0.024 -0.1228 179.9263 179.8504 -0.1005 0.0424 -179.9657 179.3265 -0.7301 0.0804 180.0237 179.9445 0.0046 0.0221 -179.9657 -179.9725 0.0397 58.1031 179.3834 -59.4554 -121.9033 -0.623 120.5383 -0.0419 179.9457 179.967 -0.0454 60.327 -179.5285 -59.3661 -119.6826 0.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.091 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.344019 0.000000 2.383728 2.769944 0.000000 2.293796 3.456724 2.340636 0.000000 1.363972 2.268968 3.636683 2.882682 0.000000 2.098912 1.335692 4.039382 4.355977 2.198958 0.000000 2.184283 2.284327 4.508788 4.159511 1.373476 1.407906 0.000000 2.497748 3.665966 4.302390 2.830811 1.475197 3.658687 2.592107 0.000000 3.509805 2.430243 5.135342 5.752461 3.639950 1.472333 2.583360 5.069869 0.000000 1.379673 2.336705 1.371927 1.300547 2.466055 3.408605 3.535887 3.024368 4.732475 0.000000 3.236493 3.325198 5.568423 5.057889 2.200348 2.245743 1.080512 3.001807 2.994111 4.557039 0.000000 2.788231 4.041427 4.052080 2.677072 2.138388 4.250220 3.343644 1.094727 5.682102 2.939575 3.827198 0.000000 3.381673 4.382181 5.323679 3.920106 2.120982 4.064913 2.762170 1.095910 5.342430 4.079765 2.759454 1.758641 0.000000 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4.451320 5.571474 4.034421 2.133776 4.108868 2.751470 1.103314 5.397172 4.260801 2.703493 1.803239 0.000000 2.920805 4.190716 4.566435 2.721630 2.161846 4.345974 3.340465 1.103394 5.791186 3.223553 3.763453 1.756234 1.802492 0.000000 4.063288 2.827055 5.131342 6.350554 4.347913 2.165638 3.360810 5.790032 1.104955 5.193780 3.795396 6.478088 6.058056 6.226699 0.000000 4.339294 3.396978 5.976675 6.689731 4.114516 2.155037 2.787588 5.408951 1.102331 5.699482 2.763260 6.079418 5.391282 6.073121 1.787295 0.000000 4.060652 2.820757 5.124072 6.347351 4.350161 2.165529 3.365581 5.793816 1.104890 5.189155 3.803361 6.236810 6.060960 6.477670 1.781197 1.787431 0.000000 3.279417 3.597096 1.014614 2.752813 4.597360 4.944430 5.466288 5.279787 5.982707 2.091595 6.544312 5.175647 6.350302 5.194813 6.053419 6.970858 6.042516 0.000000 2.407656 2.070880 1.024523 3.308440 3.796310 3.419449 4.262009 4.912736 4.271147 2.063117 5.343078 5.047408 5.849493 5.057585 4.316017 5.304868 4.307122 1.786566 0.000000 3.270184 4.400367 2.617802 1.036015 3.998563 5.455333 5.302409 3.912751 6.849529 1.965683 6.220459 3.569629 4.998588 3.591757 7.137845 7.607154 7.133777 2.518852 3.615327 0.000000 2.1059890 1.1150921 0.7357568 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= 118 118 118 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3117 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -452.747698356263 -452.726196872088 0.021501484176 -452.943178298095 -0.216981426007 -452.969193018840 -0.026014720745 -453.014636355474 -0.045443336634 -453.017630019647 -0.002993664173 -453.017884521736 -0.000254502089 -453.017909991086 -0.000025469350 -453.017910771510 -0.000000780424 -453.017961964383 -0.000051192873 -453.017961931939 0.000000032445 -453.017962099653 -0.000000167714 -453.017962137746 -0.000000038092 -453.017962140932 -0.000000003186 -453.017962141023 -0.000000000092 -453.017962141045 -0.000000000021 -453.017962141041 0.000000000004 -453.017962141 17 4.517597575195e+02 -2.118496635324e+03 6.823137689396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405165. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40152536e-01 4.99931845e-01 -6.99971576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023928632 0.002964186 -0.005859678 0.017333488 0.034510004 -0.002680294 0.017416012 0.019842978 -0.013279020 -0.010222174 -0.016727275 0.010223573 -0.016764364 -0.027420518 -0.000817580 0.033298253 0.006859905 0.001355061 0.011342121 -0.008580672 -0.000637357 0.001429256 -0.015951841 -0.002352816 0.014028118 0.003903954 0.000828895 -0.037922146 0.001503034 0.006993730 0.002942383 -0.002380769 -0.000259389 -0.007502126 0.001299611 0.000242688 0.006282391 -0.003735247 -0.001843908 -0.007032744 0.001460580 0.001690891 0.002196213 0.004871726 0.004444542 0.003673734 -0.003468237 -0.000236834 0.002311285 0.005636587 -0.003473843 -0.001558633 -0.003183638 0.003066629 0.006502001 0.001149060 0.001277769 -0.013824436 -0.002553429 0.001316940 0.037922146 0.011837638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.041324314148 -453.041342932641 -0.000018618493 -453.041341134905 0.000001797736 -453.041343268342 -0.000002133437 -453.041343305102 -0.000000036759 -453.041343314354 -0.000000009252 -453.041343315067 -0.000000000713 -453.041343315099 -0.000000000032 -453.041343315107 -0.000000000008 -453.041343315105 0.000000000002 -453.041343315 10 4.509163658866e+02 -2.096561182472e+03 6.719383344552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403227. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -14.070668 -14.012416 -14.010902 -13.966660 -10.012062 -9.944994 -9.929247 -9.893267 -9.891307 -9.887216 -0.963618 -0.869600 -0.788695 -0.755215 -0.719988 -0.654804 -0.630298 -0.578482 -0.525131 -0.495891 -0.474947 -0.460596 -0.426669 -0.412395 -0.385928 -0.374410 -0.368215 -0.356691 -0.350373 -0.341128 -0.320252 -0.311773 -0.243845 -0.221075 -0.213327 -0.207684 -0.198119 -0.044525 0.027023 0.039904 0.057607 0.079834 0.105177 0.116146 0.122051 0.125500 0.142564 0.148244 0.161702 0.172768 0.174038 0.178192 0.199984 0.200100 0.220662 0.236485 0.248899 0.253947 0.261833 0.266543 0.266900 0.292247 0.295410 0.334677 0.351484 0.356613 0.360584 0.378720 0.404373 0.412860 0.422826 0.434891 0.439418 0.458053 0.472678 0.498926 0.500357 0.516827 0.523262 0.564751 0.603001 0.622041 0.652329 0.677913 0.682231 0.692858 0.729587 0.792582 0.857434 0.875038 0.889473 0.912694 0.940373 0.962196 0.997853 1.014456 1.032017 1.065970 1.074991 1.091035 1.099710 1.128222 1.137234 1.253542 1.294551 1.318723 1.350828 1.401611 1.441827 1.511080 22.345080 22.407248 22.500381 22.630211 22.650686 22.721644 31.437873 31.467651 31.535442 31.549003 22.044782 22.047342 22.046106 22.047684 15.960451 15.957097 15.955779 15.956156 15.953994 15.955870 1.888660 1.898068 1.999098 1.969234 1.726854 1.504551 1.536098 1.678784 1.632326 1.597553 1.485317 1.523909 1.480616 1.164043 1.402486 1.345647 0.984993 1.321175 1.068339 1.223872 1.370466 1.307797 1.905707 1.591920 1.838906 1.414838 1.671668 1.809000 1.858473 1.888098 1.373351 1.616557 1.312294 1.207415 1.395115 1.304505 1.659978 1.079626 1.360471 0.817458 1.912290 1.375672 1.825170 1.193919 1.415705 1.245413 1.367029 1.386352 1.571529 1.266968 1.426800 1.185659 1.422927 1.204965 1.930846 1.354733 2.036506 2.145174 2.230206 2.305322 1.497327 1.608235 1.991400 1.623416 2.509180 1.916996 3.348527 2.879854 3.143108 2.053655 2.740260 2.093040 2.775661 2.029701 2.135820 2.378590 2.375770 2.758498 2.752973 2.960648 2.921153 2.959561 2.989536 2.998138 2.936066 2.820814 2.966339 2.526504 2.648592 2.522180 2.623159 2.706933 2.623511 2.666339 3.198543 2.955412 2.898025 3.785178 3.768745 3.972238 57.408748 57.402987 57.413724 57.393543 57.384746 57.385744 80.080005 80.081156 80.068473 80.055213 4.509163658866D+02 PT829.900S 2017-06-27T13:41:42.000+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 N N N N C C C C C C H H H H H H H H H H -0.178287 -0.096520 -0.640470 -0.357464 0.436111 0.185073 -0.578862 -0.759948 -0.777385 0.171966 0.271095 0.240788 0.221506 0.274697 0.242740 0.228019 0.237644 0.326280 0.338030 0.214987 0.00000 -9.94499 -9.92925 -9.89327 -9.89131 -9.88722 -0.96362 -0.86960 -0.78869 -0.75522 -0.71999 -0.65480 -0.63030 -0.57848 -0.52513 -0.49589 -0.47495 -0.46060 -0.42667 -0.41239 -0.38593 -0.37441 -0.36822 -0.35669 -0.35037 -0.34113 -0.32025 -0.31177 -0.24384 -0.22108 -0.21333 -0.20768 -0.19812 -0.04452 0.02702 0.03990 0.05761 0.07983 0.10518 0.11615 0.12205 0.12550 0.14256 0.14824 0.16170 0.17277 0.17404 0.17819 0.19998 0.20010 0.22066 0.23648 0.24890 0.25395 0.26183 0.26654 0.26690 0.29225 0.29541 0.33468 0.35148 0.35661 0.36058 0.37872 0.40437 0.41286 0.42283 0.43489 0.43942 0.45805 0.47268 0.49893 0.50036 0.51683 0.52326 0.56475 0.60300 0.62204 0.65233 0.67791 0.68223 0.69286 0.72959 0.79258 0.85743 0.87504 0.88947 0.91269 0.94037 0.96220 0.99785 1.01446 1.03202 1.06597 1.07499 1.09103 1.09971 1.12822 1.13723 1.25354 1.29455 1.31872 1.35083 1.40161 1.44183 1.51108 22.34508 22.40725 22.50038 22.63021 22.65069 22.72164 31.43787 31.46765 31.53544 31.54900 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 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 -14.07067 -14.01242 -14.01090 -13.96666 -10.01206 -9.94499 -9.92925 -9.89327 -9.89131 -9.88722 -0.96362 -0.86960 -0.78869 -0.75522 -0.71999 -0.65480 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 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 1.15927 0.83095 0.83684 0.72801 0.95572 0.96228 1.13941 0.10733 0.10874 0.40993 1.15995 0.83010 0.89422 0.84044 0.84593 1.04986 0.95645 -0.01992 0.25081 0.32952 1.15906 0.83138 0.81933 0.72585 1.00873 0.94342 1.20501 0.22549 0.18201 0.54980 1.15974 0.83048 0.87879 0.78693 0.90225 1.09029 0.94840 0.03962 0.34821 0.38544 1.17443 0.81418 0.77056 0.26651 0.92287 0.82665 0.80116 -0.07249 -0.13394 0.18543 1.17441 0.81418 0.77380 0.31535 0.88177 0.89269 0.78983 -0.09837 0.02250 0.22343 1.17430 0.81417 0.74412 0.55341 0.90442 0.91240 0.83510 0.14535 0.18592 0.29173 1.17417 0.81434 0.72694 0.69631 0.92724 0.87036 0.94378 0.16504 0.17675 0.24296 1.17418 0.81436 0.72462 0.70884 0.87922 0.92644 0.93330 0.17154 0.21111 0.22373 1.17447 0.81451 0.79227 0.12263 0.85940 0.85659 0.80477 0.06269 0.13625 0.18610 0.51308 0.22379 0.50390 0.23882 0.51051 0.27449 0.50402 0.24013 0.50711 0.25327 0.51008 0.26000 0.50711 0.25333 0.49369 0.18703 0.47079 0.16286 0.50417 0.26500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C C C H H H H H H H H H H -0.238465 -0.137361 -0.650076 -0.370143 0.444627 0.210405 -0.560908 -0.737894 -0.767349 0.190331 0.263127 0.257285 0.215006 0.255850 0.239626 0.229915 0.239554 0.319281 0.366355 0.230834 0.00000 -8.03825642e-03 5.36170391e-01 -2.99404457e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0204 1.3628 -0.0076 1.3630 -50.1243 -52.4782 -63.1118 -8.0019 0.1320 -0.1771 5.1138 2.7599 -7.8737 -8.0019 0.1320 -0.1771 -6.4761 11.3458 12.2485 -8.1151 28.0834 3.0696 2.4188 0.7801 3.1965 0.8778 -1107.7357 -638.5818 -78.7401 -104.4979 -2.8506 -67.7925 -2.1669 -5.5833 -0.9859 -286.9160 -236.5018 -138.3345 -3.1635 -0.6777 4.9322 0 -453.0413433 2.916E-9 7.28E-5 3.8020162,2.0519046,-5.8539208,-5.9492186,0.098169,-0.1316892 C01 [X(C6H10N4)] -0.0080383 0.5361704 -0.002994 @ 0.000070483 -0.000322189 0.000055228 0.000082653 -0.000111319 0.000082222 -0.000140553 0.000028718 -0.000121611 0.000027833 0.000046365 -0.000049878 -0.000070542 0.000286334 -0.000037222 -0.000054221 0.000041280 -0.000078427 0.000066834 -0.000010331 0.000025015 -0.000020220 0.000047280 0.000024549 -0.000017634 -0.000006628 -0.000009563 -0.000035221 0.000092907 0.000028174 -0.000012935 0.000014357 0.000011773 0.000027831 -0.000019600 -0.000026085 -0.000032164 0.000001234 0.000014781 0.000001185 0.000001905 -0.000009243 0.000003391 -0.000019887 -0.000001765 0.000002401 0.000011574 -0.000002255 0.000000787 -0.000010010 0.000009259 0.000004859 -0.000028129 0.000093069 0.000065992 -0.000012286 -0.000018429 0.000029240 -0.000031574 0.000010407 128.091 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000097525 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6752.inp" -scrdir="/scratch/" chk=000097525-Freq.chk nprocshared=4 mem=7GB #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 000097525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000365 0.000075 0.021415 0.006339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.393430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.6651202538 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.409456 0.000000 2.327861 2.590521 0.000000 2.363486 3.626006 2.447330 0.000000 1.399180 2.330575 3.692706 2.968223 0.000000 2.194035 1.361110 3.932208 4.555178 2.282905 0.000000 2.226823 2.299766 4.475697 4.292747 1.403433 1.433376 0.000000 2.576550 3.771490 4.542531 2.935174 1.498916 3.755475 2.623210 0.000000 3.639578 2.491195 5.009450 5.997996 3.755072 1.504954 2.647961 5.189285 0.000000 1.437339 2.435146 1.384332 1.311960 2.573335 3.545606 3.644041 3.199963 4.897370 0.000000 3.283172 3.345681 5.558952 5.190811 2.222589 2.261951 1.087963 3.002213 3.043232 4.672282 0.000000 2.912831 4.186834 4.552878 2.699261 2.161843 4.348939 3.347248 1.103130 5.796372 3.207654 3.774956 0.000000 3.450918 4.451320 5.571474 4.034421 2.133776 4.108868 2.751470 1.103314 5.397172 4.260801 2.703493 1.803239 0.000000 2.920804 4.190716 4.566434 2.721630 2.161846 4.345974 3.340465 1.103393 5.791187 3.223552 3.763453 1.756233 1.802492 0.000000 4.063289 2.827056 5.131342 6.350554 4.347913 2.165639 3.360810 5.790033 1.104955 5.193781 3.795396 6.478088 6.058056 6.226700 0.000000 4.339295 3.396979 5.976676 6.689731 4.114516 2.155037 2.787588 5.408951 1.102332 5.699482 2.763260 6.079418 5.391282 6.073121 1.787295 0.000000 4.060653 2.820757 5.124072 6.347352 4.350161 2.165529 3.365581 5.793816 1.104890 5.189155 3.803361 6.236810 6.060960 6.477670 1.781196 1.787432 0.000000 3.279417 3.597096 1.014614 2.752813 4.597360 4.944430 5.466288 5.279787 5.982707 2.091595 6.544312 5.175647 6.350302 5.194813 6.053419 6.970859 6.042515 0.000000 2.407656 2.070880 1.024523 3.308440 3.796310 3.419449 4.262010 4.912736 4.271148 2.063117 5.343078 5.047408 5.849493 5.057584 4.316017 5.304869 4.307122 1.786565 0.000000 3.270184 4.400367 2.617803 1.036015 3.998564 5.455334 5.302410 3.912751 6.849530 1.965683 6.220460 3.569629 4.998589 3.591756 7.137846 7.607155 7.133777 2.518853 3.615328 0.000000 C6H10N4 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 0 128.091 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.2/rA:20NN2NN2C3C3C3CCC3HHHHHHHHHH/rB:s1;;;s1;s2;s5s6;s5;s6;s1s3s4;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.1059891 1.1150919 0.7357568 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= 3240 NPrTT= 16530 LenC2= 3117 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -452.784068290562 -452.742610296060 0.041457994502 -452.967530853160 -0.224920557101 -452.991638404682 -0.024107551522 -453.036712028130 -0.045073623447 -453.040652298313 -0.003940270183 -453.041257055645 -0.000604757333 -453.041284347353 -0.000027291708 -453.041288409870 -0.000004062517 -453.041353446904 -0.000065037034 -453.041353444658 0.000000002246 -453.041353560570 -0.000000115912 -453.041353591807 -0.000000031237 -453.041353599816 -0.000000008009 -453.041353600294 -0.000000000479 -453.041353600307 -0.000000000013 -453.041353600310 -0.000000000004 -453.041353600314 -0.000000000003 -453.041353600 18 4.509163540920e+02 -2.096561126300e+03 6.719382983537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27403427. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27399459. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 2.23D+02 7.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 8.13D+01 1.93D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 2.28D-01 6.42D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 1.02D-04 1.36D-03. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.05D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 5.73D-13 8.93D-08. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 2.61D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.010 3.139 102.591 -0.018 0.010 49.359 226.581 16.917 196.547 -0.073 -0.013 75.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.700S 2017-06-27T13:44:09.000+02:00 -14.07067 -14.01242 -14.01091 -13.96666 -10.01207 -9.94499 -9.92925 -9.89327 -9.89130 -9.88722 -0.96362 -0.86960 -0.78870 -0.75522 -0.71999 -0.65480 -0.63030 -0.57848 -0.52513 -0.49589 -0.47495 -0.46060 -0.42667 -0.41239 -0.38593 -0.37441 -0.36822 -0.35669 -0.35037 -0.34113 -0.32025 -0.31177 -0.24384 -0.22108 -0.21333 -0.20768 -0.19812 -0.04453 0.02702 0.03991 0.05761 0.07984 0.10517 0.11615 0.12205 0.12550 0.14256 0.14824 0.16170 0.17276 0.17403 0.17819 0.19998 0.20009 0.22068 0.23648 0.24889 0.25395 0.26184 0.26653 0.26691 0.29225 0.29539 0.33466 0.35149 0.35664 0.36059 0.37873 0.40437 0.41286 0.42285 0.43490 0.43941 0.45807 0.47269 0.49892 0.50035 0.51684 0.52326 0.56473 0.60300 0.62204 0.65232 0.67791 0.68224 0.69287 0.72958 0.79259 0.85742 0.87504 0.88947 0.91269 0.94037 0.96220 0.99787 1.01445 1.03203 1.06597 1.07499 1.09103 1.09971 1.12822 1.13724 1.25356 1.29454 1.31872 1.35083 1.40160 1.44184 1.51106 22.34508 22.40725 22.50038 22.63021 22.65069 22.72165 31.43787 31.46765 31.53544 31.54900 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 N N N N C C C C C C H H H H H H H H H H -0.238431 -0.137373 -0.650045 -0.370109 0.444753 0.210377 -0.560905 -0.737953 -0.767335 0.190170 0.263093 0.257303 0.215015 0.255866 0.239630 0.229913 0.239557 0.319288 0.366348 0.230839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.238431 -0.137373 0.035591 -0.139270 0.444753 0.210377 -0.297812 -0.009770 -0.058236 0.190170 0.00000 -2.02581965e-02 -5.35834142e-01 -4.28797454e-03 1.27009960e+02 3.13873923e+00 1.02591216e+02 -1.80225439e-02 9.79460509e-03 4.93589352e+01 -78.1067 -10.2452 -0.0004 -0.0003 -0.0002 5.0955 7.5870 69.8619 138.3875 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 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 -78.0803 69.8432 138.3838 156.1624 198.9354 208.0610 275.2302 337.4357 375.5865 390.5797 415.1467 531.9241 579.7681 604.8402 635.0404 652.2173 658.4602 689.8695 760.0069 768.0426 823.2709 977.0318 983.8841 1021.1045 1039.9749 1045.4419 1049.1829 1054.1940 1124.4014 1161.0326 1178.7994 1327.7881 1393.9204 1400.0044 1411.2293 1418.8134 1445.0835 1457.7556 1466.4631 1475.3548 1487.4191 1553.1095 1564.4705 1654.0431 2989.9784 2998.7791 3071.5136 3085.1424 3100.7462 3102.3228 3228.1957 3391.7140 3467.5346 3688.2454 1.0272 5.0330 2.2888 1.4561 2.6049 3.4057 2.7402 3.0819 3.4748 1.1805 3.5861 3.4208 4.0280 2.5778 3.4507 1.5330 2.8710 7.4447 1.1940 4.5286 1.2846 2.0423 1.6599 2.2627 2.6663 1.5042 1.4931 1.4054 3.3981 1.4721 4.8095 4.3647 2.8532 1.3622 1.2502 2.4589 1.0441 1.5268 1.0447 3.5429 1.2879 1.7879 2.2805 6.4040 1.0372 1.0360 1.0982 1.0965 1.0988 1.1013 1.0993 1.0768 1.0514 1.0978 0.0037 0.0145 0.0258 0.0209 0.0607 0.0869 0.1223 0.2068 0.2888 0.1061 0.3641 0.5703 0.7977 0.5556 0.8199 0.3842 0.7334 2.0875 0.4063 1.5739 0.5130 1.1486 0.9467 1.3900 1.6991 0.9686 0.9684 0.9202 2.5312 1.1692 3.9376 4.5338 3.2663 1.5731 1.4670 2.9164 1.2846 1.9116 1.3237 4.5436 1.6789 2.5410 3.2886 10.3228 5.4631 5.4892 6.1045 6.1490 6.2244 6.2449 6.7495 7.2981 7.4485 8.7987 0.1915 4.0638 6.9712 6.7456 0.1859 6.9314 6.0036 18.2976 19.9039 121.1700 1.6271 0.5599 0.1004 33.1512 42.9080 156.5946 19.5014 1.7552 51.4556 3.7817 33.7151 14.0952 1.2360 5.7083 89.0323 10.3651 4.2468 78.1076 12.4484 12.6540 11.0168 54.5003 17.6528 22.6932 32.4019 98.3508 13.2770 25.6314 14.8217 77.4683 20.8010 211.1065 139.9206 319.8825 31.7038 18.0827 18.0652 8.2641 15.9686 25.4630 2.5804 15.2603 67.2601 66.0616 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.18 -0.47 -0.31 0.00 0.00 0.54 -0.18 0.46 -0.32 0.00 0.00 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