Gaussian 09 GINC-KIMIK2125 CBGUSER 000073824 EM64L-G09RevD.01 6-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 120.06569999999999 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1314.inp" -scrdir="/scratch/" chk=000073824.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 000073824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 6 6 7 8 8 8 9 15 9 5 6 10 5 7 8 7 9 11 12 13 14 1.3727 0.9811 1.2526 1.3672 1.3664 1.0117 1.3146 1.3724 1.4745 1.3751 1.4251 1.0809 1.0944 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 5 3 3 4 3 3 7 4 4 6 5 5 5 12 12 13 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 6 10 10 7 4 8 8 7 9 9 6 11 11 12 13 14 13 14 14 2 6 6 111.6084 107.4419 126.2734 126.2847 104.7541 111.8005 121.3748 126.8247 104.8348 125.1781 129.987 111.1687 120.8065 128.0248 110.7517 110.7624 110.6995 108.5244 108.0011 107.9999 119.8756 113.6102 126.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 10 10 5 5 10 10 7 7 5 5 3 3 3 4 4 4 3 3 9 9 3 3 7 7 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 5 5 5 5 6 6 6 6 5 5 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 2 6 4 8 4 8 7 9 7 9 3 8 6 11 12 13 14 12 13 14 4 11 4 11 1 2 1 2 -0.028 -179.9733 -0.0204 -179.9263 179.941 0.0351 -0.0062 179.8758 -179.9676 -0.0856 0.0376 179.9372 -0.0418 -179.9733 -60.2583 60.2053 179.9763 119.8509 -119.6855 0.0854 0.0298 179.9552 -179.8443 0.0811 -179.9106 0.1484 -0.0594 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2114 LenP2D= 7919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.71D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01689 0.01757 0.02053 0.02073 0.02130 0.02211 0.02312 0.02435 0.05947 0.07278 0.07666 0.08827 0.15660 0.16000 0.16003 0.16034 0.16125 0.17642 0.23711 0.24759 0.25015 0.25187 0.31443 0.34249 0.34305 0.34395 0.35775 0.36307 0.39915 0.43801 0.45185 0.45642 0.47931 0.51096 0.51922 0.53928 0.59923 0.84812 RFO step: Lambda=-5.77334649D-06. 1 2 3 0.00318147 0.00001043 0.00000000 0.00000675 0.00000328 0.00000328 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64786 1.87943 2.38469 2.61348 2.65507 1.93036 2.57994 2.63084 2.82774 2.65603 2.74694 2.05380 2.08929 2.08930 2.07887 1.89548 1.88841 2.24044 2.15434 1.84914 1.92663 2.16928 2.18727 1.83287 2.09631 2.35400 1.92773 2.12818 2.22728 1.95337 1.95337 1.89230 1.88112 1.89094 1.89092 2.14083 1.96184 2.18047 0.00430 3.13647 -0.00041 3.14114 -3.14142 0.00013 0.00080 -3.14103 -3.14134 0.00001 -0.00017 3.14147 0.00069 -3.14157 -1.05643 1.05740 -3.14112 2.08510 -2.08425 0.00042 -0.00092 3.14139 3.14096 0.00008 -3.13664 -0.00472 0.00463 3.13655 -0.00041 -0.00004 0.00055 0.00055 -0.00006 0.00001 -0.00026 0.00028 0.00004 0.00037 0.00014 0.00001 0.00008 0.00008 0.00006 0.00009 0.00000 -0.00010 0.00010 -0.00003 0.00007 -0.00029 0.00022 -0.00009 0.00052 -0.00043 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00006 -0.00026 0.00031 0.00003 0.00003 -0.00002 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00001 0.00004 -0.00001 -0.00031 0.00028 -0.00028 0.00031 -0.00003 0.00050 0.00032 0.00272 -0.00130 -0.00002 -0.00080 0.00095 0.00013 0.00063 0.00081 0.00002 0.00022 0.00022 0.00032 -0.00026 -0.00042 -0.00152 0.00194 -0.00014 0.00010 -0.00214 0.00204 0.00051 0.00301 -0.00352 -0.00005 0.00046 -0.00041 -0.00037 -0.00037 0.00020 0.00044 0.00007 0.00005 0.00027 -0.00047 0.00019 -0.00417 0.00491 0.00038 0.00047 -0.00018 -0.00010 -0.00085 -0.00059 -0.00032 -0.00007 0.00026 0.00018 -0.00081 -0.00006 -0.00003 0.00001 -0.00002 0.00006 0.00011 0.00008 0.00103 0.00022 0.00072 -0.00009 -0.00490 0.00443 -0.00455 0.00477 -0.00100 -0.00062 0.00032 -0.00058 0.00028 -0.00011 -0.00059 -0.00014 0.00006 0.00007 -0.00047 -0.00005 -0.00003 -0.00003 -0.00014 0.00089 0.00015 -0.00033 0.00018 0.00024 0.00002 -0.00027 0.00025 -0.00027 0.00105 -0.00078 -0.00014 -0.00022 0.00036 0.00005 0.00005 0.00057 -0.00016 -0.00027 -0.00026 -0.00019 0.00035 -0.00015 -0.00008 0.00010 0.00001 -0.00004 0.00006 0.00001 0.00019 0.00008 0.00015 0.00004 -0.00022 -0.00017 0.00035 0.00009 0.00008 -0.00006 0.00001 0.00002 -0.00012 -0.00005 -0.00034 -0.00006 -0.00019 0.00008 0.00004 0.00023 -0.00012 0.00007 -0.00103 -0.00012 0.00064 0.00213 -0.00103 -0.00012 -0.00139 0.00081 0.00019 0.00069 0.00033 -0.00003 0.00019 0.00019 0.00019 0.00063 -0.00027 -0.00184 0.00212 0.00011 0.00012 -0.00241 0.00229 0.00024 0.00406 -0.00430 -0.00019 0.00024 -0.00005 -0.00032 -0.00032 0.00077 0.00028 -0.00020 -0.00021 0.00009 -0.00010 0.00005 -0.00425 0.00502 0.00040 0.00043 -0.00012 -0.00009 -0.00065 -0.00052 -0.00017 -0.00003 0.00004 0.00001 -0.00047 0.00003 0.00004 -0.00005 -0.00001 0.00008 -0.00002 0.00003 0.00070 0.00016 0.00053 0.00000 -0.00486 0.00466 -0.00467 0.00485 2.64684 1.87931 2.38533 2.61561 2.65404 1.93023 2.57855 2.63166 2.82793 2.65672 2.74727 2.05377 2.08948 2.08949 2.07906 1.89611 1.88813 2.23860 2.15646 1.84925 1.92675 2.16688 2.18956 1.83311 2.10037 2.34971 1.92753 2.12842 2.22723 1.95305 1.95305 1.89307 1.88140 1.89073 1.89071 2.14092 1.96174 2.18052 0.00005 3.14149 -0.00001 3.14157 -3.14154 0.00004 0.00014 -3.14155 -3.14151 -0.00002 -0.00013 3.14148 0.00022 -3.14154 -1.05639 1.05735 -3.14113 2.08518 -2.08426 0.00044 -0.00023 3.14155 3.14148 0.00008 -3.14150 -0.00006 -0.00004 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000185 0.009294 0.003181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.731916e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 6 6 7 8 8 8 9 15 9 5 6 10 5 7 8 7 9 11 12 13 14 1.4012 0.9946 1.2619 1.383 1.405 1.0215 1.3652 1.3922 1.4964 1.4055 1.4536 1.0868 1.1056 1.1056 1.1001 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 5 5 6 5 3 3 4 3 3 7 4 4 6 5 5 5 12 12 13 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 6 10 10 7 4 8 8 7 9 9 6 11 11 12 13 14 13 14 14 2 6 6 108.603 108.1976 128.3677 123.4346 105.948 110.3879 124.2908 125.3213 105.0158 120.1099 134.8744 110.4507 121.9357 127.6136 111.9198 111.9199 108.4209 107.7802 108.3428 108.3417 122.6604 112.4053 124.9319 -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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-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 = -0.0001 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 15 15 6 6 10 10 5 5 10 10 7 7 5 5 3 3 3 4 4 4 3 3 9 9 3 3 7 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 9 9 5 5 5 5 6 6 6 6 5 5 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 2 6 4 8 4 8 7 9 7 9 3 8 6 11 12 13 14 12 13 14 4 11 4 11 1 2 1 0.2464 179.7065 -0.0233 179.974 -179.9899 0.0073 0.0456 -179.9679 -179.9857 0.0008 -0.0097 179.9931 0.0395 -179.9988 -60.5292 60.5846 -179.973 119.4677 -119.4186 0.0239 -0.0529 179.9882 179.9636 0.0047 -179.7161 -0.2705 0.2655 -DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.272940 0.000000 3.642508 2.959659 0.000000 4.207486 4.643862 2.220878 0.000000 4.511405 4.270852 1.367226 1.314554 0.000000 2.341353 2.392504 1.366427 2.266512 2.203720 0.000000 2.865747 3.684000 2.172572 1.372357 2.128447 1.375066 0.000000 5.947066 5.414758 2.478420 2.495127 1.474486 3.611183 3.574685 0.000000 1.372680 1.252612 2.478218 3.659039 3.583620 1.425050 2.537720 4.919708 0.000000 4.131601 2.844613 1.011685 3.188720 2.128268 2.127633 3.157424 2.769153 2.807948 0.000000 2.768656 4.210165 3.230263 2.137984 3.154172 2.211369 1.080864 4.553940 2.966395 4.191388 0.000000 6.316756 5.562637 2.801884 3.201556 2.124932 4.014252 4.155265 1.094401 5.212569 2.850763 5.153690 0.000000 6.314595 5.561169 2.801737 3.200886 2.125115 4.013545 4.154511 1.094468 5.210871 2.850632 5.152531 1.776702 0.000000 6.594784 6.338611 3.379615 2.649373 2.124280 4.321142 3.951158 1.094395 5.707766 3.816487 4.785683 1.770785 1.770827 0.000000 0.981051 2.364327 4.414034 5.174306 5.399140 3.198537 3.842674 6.803320 1.959226 4.752843 3.721736 7.120487 7.118105 7.505461 0.000000 4.3672808 1.0563546 0.8551894 -9.97782 -9.95438 -9.93019 -9.91067 -1.02970 -0.97762 -0.93765 -0.83191 -0.74470 -0.67821 -0.60566 -0.57914 -0.56775 -0.50026 -0.45493 -0.43923 -0.41446 -0.40605 -0.40428 -0.37923 -0.36537 -0.35891 -0.33956 -0.27984 -0.26951 -0.24389 -0.22528 -0.22306 -0.08187 -0.00095 0.04043 0.04970 0.05945 0.09193 0.12804 0.13685 0.14760 0.16018 0.17462 0.17691 0.17699 0.19683 0.23237 0.23693 0.25574 0.25657 0.27639 0.30193 0.31764 0.34424 0.35296 0.35947 0.38268 0.39436 0.41389 0.43425 0.43751 0.46494 0.50845 0.52681 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2.640356 4.994762 0.000000 4.091354 2.661793 1.021500 3.246895 2.170232 2.144539 3.212807 2.893041 2.727296 0.000000 2.942042 4.337682 3.292121 2.172572 3.237470 2.240819 1.086824 4.642402 3.099066 4.246048 0.000000 6.469209 5.567892 2.903662 3.270862 2.167190 4.143101 4.269673 1.105606 5.315148 3.013585 5.271571 0.000000 6.468140 5.567336 2.904004 3.270604 2.167192 4.143520 4.269490 1.105609 5.315921 3.014254 5.271306 1.786415 0.000000 6.689676 6.301500 3.414832 2.634266 2.118890 4.360544 3.966064 1.100092 5.751536 3.920563 4.803608 1.788321 1.788311 0.000000 0.994553 2.402461 4.422182 5.301418 5.481363 3.223704 3.978575 6.902193 1.959996 4.660160 3.921558 7.238939 7.237099 7.581773 0.000000 4.1242029 1.0322295 0.8299563 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2113 LenP2D= 7865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.86D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.338969852793 -453.289416469845 0.049553382948 -453.463000046831 -0.173583576986 -453.415810299954 0.047189746877 -453.514250302258 -0.098440002304 -453.535128586501 -0.020878284243 -453.535811013674 -0.000682427173 -453.535909989647 -0.000098975973 -453.535913548153 -0.000003558506 -453.535914005780 -0.000000457627 -453.535859771442 0.000054234338 -453.535859866667 -0.000000095225 -453.535859828176 0.000000038491 -453.535859889810 -0.000000061635 -453.535859893323 -0.000000003513 -453.535859893405 -0.000000000081 -453.535859893430 -0.000000000025 -453.535859893424 0.000000000006 -453.535859893 18 4.522148210303e+02 -1.921436897265e+03 5.855029239563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780913. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65944240e-01 6.93033777e-01 -1.30023076e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.004193254 -0.028507956 -0.000043558 -0.000143194 0.021207026 -0.000050660 -0.004607097 0.024793629 0.000027117 -0.006257944 -0.036293745 0.000110056 -0.023891105 0.033570959 -0.000137140 0.017632796 -0.008452919 -0.000058737 0.005459993 -0.037837588 -0.000099387 -0.009081439 0.001586138 0.000020742 0.016279897 0.011816458 0.000179790 0.003443568 0.006940052 0.000013542 0.003969901 -0.002707038 0.000019722 -0.002593825 0.005618106 0.005055864 -0.002551591 0.005576251 -0.005037165 -0.001241262 -0.003581848 0.000001774 0.007774555 0.006272475 -0.000001961 0.037837588 0.013019544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -453.545158768150 -453.545261574604 -0.000102806454 -453.545260658663 0.000000915941 -453.545262195619 -0.000001536956 -453.545214912468 0.000047283150 -453.545214160843 0.000000751625 -453.545215100450 -0.000000939607 -453.545215098601 0.000000001850 -453.545215115380 -0.000000016780 -453.545215115645 -0.000000000265 -453.545215115650 -0.000000000005 -453.545215115661 -0.000000000011 -453.545215116 12 4.515668340433e+02 -1.906254582862e+03 5.783504260485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779819. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 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 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 -18.815608 -18.770403 -14.070968 -14.000670 -10.048399 -9.985258 -9.960320 -9.938527 -9.916768 -1.020406 -0.955771 -0.938853 -0.816888 -0.733847 -0.670882 -0.599621 -0.572440 -0.557615 -0.489352 -0.451001 -0.427566 -0.416426 -0.404147 -0.398776 -0.379133 -0.360002 -0.359743 -0.345456 -0.280696 -0.265774 -0.250667 -0.223399 -0.223016 -0.087360 -0.012973 0.033215 0.046542 0.050199 0.088302 0.123579 0.124987 0.140582 0.147363 0.153887 0.171854 0.172562 0.189790 0.229243 0.241177 0.245146 0.255168 0.257926 0.289953 0.318085 0.335257 0.345958 0.355084 0.366536 0.387151 0.409406 0.414351 0.435500 0.462716 0.479683 0.491872 0.536249 0.547341 0.582947 0.586691 0.595009 0.630709 0.656367 0.725210 0.742848 0.778704 0.787663 0.821018 0.831706 0.836998 0.890820 0.919133 0.953712 0.979478 1.043342 1.049339 1.071025 1.101878 1.217616 1.262863 1.341400 1.454704 1.584127 1.690355 22.315417 22.423699 22.542449 22.613490 22.640867 31.447428 31.515193 41.448476 41.530504 29.116353 29.117597 22.044163 22.047340 15.957121 15.956757 15.954580 15.954641 15.955683 2.493541 1.876258 2.773433 2.103438 1.651495 1.616152 1.862100 1.626776 1.676643 1.692293 1.747469 1.155689 2.144832 1.620539 1.352440 1.453668 1.326408 1.267277 2.338774 2.305354 1.714372 2.331685 1.488422 2.060124 2.032033 1.987543 1.593098 2.095095 1.357247 1.164430 1.276347 1.782590 1.355043 1.875919 2.134592 1.444631 1.138950 1.599097 1.318044 1.171642 1.263946 2.108733 1.231077 1.743118 1.297581 1.538690 2.201436 1.419152 2.355055 2.149483 3.180651 1.761362 1.431246 1.982716 3.236730 3.294830 2.055224 2.229590 2.933691 2.222328 2.610561 2.004513 2.566823 2.632839 2.564537 2.718059 2.622464 2.982360 2.925134 2.774370 2.497611 2.976625 2.801911 2.733093 2.530021 2.683967 2.699299 2.751040 2.802934 2.658948 3.807740 3.934236 4.791230 5.196552 57.409078 57.410635 57.394901 57.385564 57.390774 80.072786 80.071660 105.854268 105.842043 4.515668340433D+02 PT376.100S Tue Jun 6 22:44:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.414047 -0.275198 -0.399335 -0.044993 0.182103 0.270783 -0.389103 -0.778380 0.087253 0.334918 0.284801 0.238444 0.238462 0.272864 0.391429 0.00000 -9.98526 -9.96032 -9.93853 -9.91677 -1.02041 -0.95577 -0.93885 -0.81689 -0.73385 -0.67088 -0.59962 -0.57244 -0.55762 -0.48935 -0.45100 -0.42757 -0.41643 -0.40415 -0.39878 -0.37913 -0.36000 -0.35974 -0.34546 -0.28070 -0.26577 -0.25067 -0.22340 -0.22302 -0.08736 -0.01297 0.03322 0.04654 0.05020 0.08830 0.12358 0.12499 0.14058 0.14736 0.15389 0.17185 0.17256 0.18979 0.22924 0.24118 0.24515 0.25517 0.25793 0.28995 0.31808 0.33526 0.34596 0.35508 0.36654 0.38715 0.40941 0.41435 0.43550 0.46272 0.47968 0.49187 0.53625 0.54734 0.58295 0.58669 0.59501 0.63071 0.65637 0.72521 0.74285 0.77870 0.78766 0.82102 0.83171 0.83700 0.89082 0.91913 0.95371 0.97948 1.04334 1.04934 1.07102 1.10188 1.21762 1.26286 1.34140 1.45470 1.58413 1.69036 22.31542 22.42370 22.54245 22.61349 22.64087 31.44743 31.51519 41.44848 41.53050 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 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 -18.81561 -18.77040 -14.07097 -14.00067 -10.04840 -9.98526 -9.96032 -9.93853 -9.91677 -1.02041 -0.95577 -0.93885 -0.81689 -0.73385 -0.67088 -0.59962 -0.57244 -0.55762 -0.48935 -0.45100 -0.42757 -0.41643 -0.40415 -0.39878 -0.37913 -0.36000 -0.35974 -0.34546 -0.28070 -0.26577 -0.25067 -0.22340 -0.22302 -0.08736 -0.01297 0.03322 0.04654 0.05020 0.08830 0.12358 0.12499 0.14058 0.14736 0.15389 0.17185 0.17256 0.18979 0.22924 0.24118 0.24515 0.25517 0.25793 0.28995 0.31808 0.33526 0.34596 0.35508 0.36654 0.38715 0.40941 0.41435 0.43550 0.46272 0.47968 0.49187 0.53625 0.54734 0.58295 0.58669 0.59501 0.63071 0.65637 0.72521 0.74285 0.77870 0.78766 0.82102 0.83171 0.83700 0.89082 0.91913 0.95371 0.97948 1.04334 1.04934 1.07102 1.10188 1.21762 1.26286 1.34140 1.45470 1.58413 1.69036 22.31542 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13237 0.85938 0.95448 0.88874 1.00723 1.16097 1.27609 0.22277 0.39767 0.51701 1.13254 0.85917 0.97433 0.86264 1.26970 1.06227 1.03984 0.43218 0.24856 0.39210 1.15919 0.83106 0.83543 0.73826 0.98481 1.01055 1.11947 0.10340 0.20993 0.44085 1.15987 0.83026 0.89588 0.75725 1.02384 1.00565 0.86513 0.11464 0.13648 0.30633 1.17445 0.81421 0.78101 0.26930 0.86450 0.86018 0.80574 -0.07089 0.07231 0.20402 1.17428 0.81419 0.75900 0.30030 0.86232 0.85784 0.89313 -0.10362 -0.09238 0.24642 1.17440 0.81413 0.76619 0.52154 0.84574 0.96281 0.78207 0.09398 0.18443 0.21770 1.17415 0.81438 0.72327 0.71305 0.88131 0.93708 0.93232 0.16625 0.22558 0.19624 1.17459 0.81393 0.80072 0.24088 0.89007 0.82114 0.74649 0.14835 0.10569 0.17756 0.48246 0.18002 0.51162 0.20983 0.50553 0.25680 0.50552 0.25676 0.50422 0.22366 0.47304 0.13991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.416702 -0.273331 -0.432964 -0.095336 0.225176 0.288529 -0.362972 -0.763629 0.080590 0.337521 0.278553 0.237671 0.237715 0.272121 0.387057 0.00000 -1.89252930e-01 7.19307398e-01 -5.54957042e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4810 1.8283 -0.0001 1.8905 -45.2339 -54.3951 -53.0230 -11.7389 -0.0129 0.0010 5.6501 -3.5111 -2.1390 -11.7389 -0.0129 0.0010 35.9176 -0.4982 -0.0154 -5.9871 0.4565 -0.1017 3.8325 1.8880 0.0016 0.0249 -1006.1559 -333.9549 -57.4590 -56.8747 -0.5519 -10.1587 0.0026 -0.1785 0.0060 -317.0129 -218.8202 -69.0845 0.0681 -0.0833 4.0738 0 -453.5452151 7.39E-9 3.629E-4 4.200709,-2.6103994,-1.5903097,-8.7276216,-0.0095983,0.0007331 C01 [X(C5H6N2O2)] -0.1892529 0.7193074 -0.0000555 @ -0.000209004 0.000403972 0.000321354 0.000141560 0.000537379 0.000429586 0.000446765 0.000136694 0.000125765 -0.000263863 0.000262984 -0.000088698 -0.000487430 -0.000764430 -0.000011189 -0.000048913 0.000870433 0.000226747 0.000179374 -0.000359975 0.000143719 0.000098316 0.000107498 -0.000007339 0.000325702 -0.001195398 -0.001155713 -0.000104017 0.000027131 -0.000008151 0.000006306 -0.000009837 -0.000000726 -0.000000262 0.000036441 0.000075429 -0.000004168 0.000034437 -0.000075564 -0.000062341 -0.000032196 -0.000002563 -0.000018028 -0.000055135 0.000027343 120.06569999999999 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000073824 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2045.inp" -scrdir="/scratch/" chk=000073824-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 000073824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 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 (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| 0.001192 0.000367 0.008666 0.002911 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.127414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.7920833334 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.337568 0.000000 3.681565 2.886707 0.000000 4.336165 4.667998 2.256568 0.000000 4.617378 4.235536 1.382992 1.365244 0.000000 2.372553 2.409599 1.405001 2.298043 2.258395 0.000000 2.994365 3.762796 2.229965 1.392182 2.201485 1.405512 0.000000 6.075203 5.395263 2.546303 2.542695 1.496375 3.702888 3.657661 0.000000 1.401190 1.261922 2.477126 3.736606 3.632708 1.453618 2.640356 4.994762 0.000000 4.091354 2.661793 1.021501 3.246895 2.170232 2.144539 3.212807 2.893041 2.727296 0.000000 2.942042 4.337682 3.292120 2.172572 3.237470 2.240819 1.086823 4.642402 3.099067 4.246048 0.000000 6.469209 5.567893 2.903662 3.270862 2.167189 4.143101 4.269673 1.105606 5.315148 3.013586 5.271570 0.000000 6.468140 5.567337 2.904004 3.270604 2.167191 4.143521 4.269491 1.105610 5.315921 3.014254 5.271305 1.786415 0.000000 6.689677 6.301501 3.414832 2.634266 2.118890 4.360545 3.966064 1.100092 5.751537 3.920564 4.803608 1.788321 1.788311 0.000000 0.994554 2.402461 4.422182 5.301418 5.481363 3.223703 3.978575 6.902193 1.959995 4.660159 3.921558 7.238939 7.237099 7.581773 0.000000 C5H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.2,9.1/rA:15OO1NN2C3C3C3CC3HHHHHH/rB:;;;s3s4;s3;s4s6;s5;s1s2s6;s3;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;; 4.1242022 1.0322294 0.8299562 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= 2211 NPrTT= 11532 LenC2= 2113 LenP2D= 7865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.86D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.354786743382 -453.287693206299 0.067093537083 -453.471339637941 -0.183646431642 -453.438374046130 0.032965591811 -453.523183686243 -0.084809640112 -453.544346076940 -0.021162390697 -453.545150485573 -0.000804408633 -453.545256913596 -0.000106428023 -453.545261657128 -0.000004743533 -453.545262302988 -0.000000645860 -453.545219301416 0.000043001571 -453.545219367507 -0.000000066091 -453.545219344598 0.000000022909 -453.545219406033 -0.000000061434 -453.545219409898 -0.000000003865 -453.545219409999 -0.000000000101 -453.545219410020 -0.000000000021 -453.545219410017 0.000000000003 -453.545219410 18 4.515667828220e+02 -1.906254430384e+03 5.783503448182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14779987. IVT= 51388 IEndB= 51388 NGot= 4160749568 MDV= 4146898550 LenX= 4146898550 LenY= 4146887705 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14771423. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 2.42D+02 1.30D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 7.90D+01 2.06D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 3.67D-01 9.93D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 2.54D-04 2.25D-03. 34 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 4.08D-08 3.42D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 5.94D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 3.87D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 221 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.958 -1.906 76.978 0.004 0.001 35.964 198.811 -24.598 177.479 0.008 -0.027 53.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.800S Tue Jun 6 22:45:59 2017 -18.81561 -18.77041 -14.07097 -14.00067 -10.04840 -9.98525 -9.96033 -9.93853 -9.91677 -1.02041 -0.95577 -0.93885 -0.81689 -0.73385 -0.67088 -0.59962 -0.57244 -0.55762 -0.48935 -0.45100 -0.42757 -0.41643 -0.40415 -0.39878 -0.37913 -0.36000 -0.35974 -0.34546 -0.28070 -0.26577 -0.25067 -0.22340 -0.22302 -0.08736 -0.01297 0.03321 0.04654 0.05020 0.08830 0.12358 0.12499 0.14058 0.14736 0.15388 0.17186 0.17256 0.18980 0.22925 0.24117 0.24515 0.25518 0.25791 0.28996 0.31810 0.33527 0.34595 0.35510 0.36654 0.38716 0.40941 0.41436 0.43547 0.46269 0.47969 0.49187 0.53624 0.54734 0.58295 0.58669 0.59501 0.63071 0.65637 0.72521 0.74285 0.77869 0.78766 0.82101 0.83171 0.83700 0.89080 0.91913 0.95370 0.97947 1.04334 1.04932 1.07102 1.10187 1.21761 1.26286 1.34140 1.45471 1.58414 1.69036 22.31541 22.42370 22.54245 22.61349 22.64086 31.44743 31.51519 41.44847 41.53050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.416689 -0.273330 -0.432960 -0.095353 0.225259 0.288484 -0.362969 -0.763642 0.080597 0.337518 0.278533 0.237668 0.237712 0.272120 0.387052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.029637 -0.273330 -0.095442 -0.095353 0.225259 0.288484 -0.084436 -0.016142 0.080597 0.00000 -2.27479087e-01 -7.08148178e-01 -1.56444917e-05 1.10958434e+02 -1.90569163e+00 7.69780879e+01 4.25960893e-03 7.35656608e-04 3.59644481e+01 -7.1739 -0.0013 -0.0011 -0.0010 0.9410 6.2403 70.9558 95.9386 142.4780 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 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 70.9464 95.9377 142.4764 143.9233 286.3848 320.0802 388.0692 509.7895 545.0020 617.3194 627.0485 671.2143 700.5079 725.7863 731.4652 867.5566 946.5948 973.4037 986.5455 1047.9189 1058.8895 1151.6848 1197.5875 1255.8170 1308.8605 1348.4653 1383.8650 1402.7492 1470.1505 1471.1260 1489.7410 1535.9552 1650.6908 2988.6542 3064.8948 3126.2450 3246.4682 3533.7359 3565.7556 1.1184 4.3749 5.2983 5.0743 3.9865 3.4428 5.7428 6.0321 1.3204 2.6609 4.2069 4.8835 4.7147 2.7486 1.5202 1.4548 4.2964 1.6715 6.1758 1.4972 2.5472 1.6552 1.9530 1.8961 2.7532 3.8961 5.0296 1.3395 1.0437 1.1219 8.4928 4.3356 8.0483 1.0391 1.0981 1.0967 1.0996 1.0643 1.0818 0.0033 0.0237 0.0634 0.0619 0.1926 0.2078 0.5096 0.9236 0.2311 0.5974 0.9746 1.2963 1.3631 0.8531 0.4792 0.6451 2.2682 0.9331 3.5414 0.9687 1.6827 1.2935 1.6503 1.7618 2.7789 4.1741 5.6751 1.5529 1.3291 1.4305 11.1052 6.0264 12.9206 5.4685 6.0775 6.3153 6.8279 7.8303 8.1043 0.6148 3.7042 5.2759 0.0461 2.0891 0.3879 22.8186 9.8765 139.9782 15.6387 26.2947 7.5231 2.4243 105.3148 30.0104 30.1296 59.7406 39.7923 24.0071 6.6521 198.0745 152.5287 23.2799 41.5455 12.5334 52.6251 24.4038 10.5729 18.5144 8.2827 168.3494 15.7752 414.9753 22.1906 15.9705 4.1832 0.7747 57.2748 62.0967 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.18 -0.47 0.33 -0.18 0.47 0.33 0.00 0.00 -0.52 0.00 0.00 0.04 0.00 0.00 0.32 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.32 -0.23 0.23 0.06 0.23 -0.23 0.06 0.00 0.00 0.57 0.00 0.00 0.29 -0.19 0.16 0.00 0.30 0.03 0.01 -0.10 -0.12 -0.01 0.09 -0.02 0.01 -0.04 0.01 0.00 -0.02 -0.20 -0.01 0.09 -0.15 0.00 -0.14 0.22 0.01 0.03 -0.05 0.00 -0.23 -0.13 -0.02 0.20 -0.21 0.01 -0.26 0.25 0.01 -0.24 0.25 0.01 0.00 0.35 0.01 -0.11 0.36 0.01 0.01 -0.01 0.06 -0.01 0.00 0.22 0.00 0.00 -0.36 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.01 -0.28 0.00 0.01 -0.01 0.01 -0.01 0.20 0.00 0.00 -0.02 0.01 0.01 -0.46 -0.01 0.01 0.15 -0.17 -0.07 0.28 0.19 0.05 0.28 0.00 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