Gaussian 09 GINC-KIMIK2035 CBGUSER 000295763 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 102.0736 0 1 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23845.inp" -scrdir="/scratch/" chk=000295763.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000295763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 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 2 2 2 0 0 0 0 0 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 (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 2 3 3 3 4 5 6 6 7 7 7 8 4 5 4 8 5 14 15 7 6 8 9 10 11 12 13 1.3666 1.3822 1.3766 1.3603 1.3884 1.0049 1.011 1.4904 1.4185 1.3968 1.0817 1.1013 1.1019 1.1023 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 14 1 1 2 1 1 3 5 5 8 4 4 4 10 10 11 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 5 8 14 15 15 2 7 7 3 6 6 8 9 9 10 11 12 11 12 12 6 13 13 117.1811 117.284 119.5376 118.6542 116.2539 124.4103 117.816 117.7732 116.3259 121.4398 122.1797 116.9554 121.6921 121.3452 112.1286 111.083 110.6459 108.241 107.8335 106.692 122.7138 115.9878 121.2984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 8 8 4 4 14 14 15 15 1 1 1 2 2 2 1 1 3 3 5 5 9 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 5 5 4 4 8 8 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 2 7 3 6 1 7 6 13 1 6 1 6 10 11 12 10 11 12 8 9 8 9 2 13 2 13 -1.049 179.1941 -175.8463 1.523 0.255 -179.988 0.0853 -179.8396 -163.076 19.5759 -10.325 172.3269 6.0629 127.3226 -114.3687 -173.7104 -52.4507 65.858 -1.2176 179.7482 175.9965 -3.0378 0.3855 -179.6935 179.4233 -0.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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= 1953 NPrTT= 10059 LenC2= 1912 LenP2D= 7223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00729 0.00907 0.01763 0.01877 0.01970 0.01988 0.02077 0.02157 0.02488 0.03756 0.07394 0.07520 0.12989 0.15979 0.16000 0.16000 0.16131 0.16206 0.16441 0.22563 0.24174 0.24979 0.25113 0.25686 0.31605 0.33488 0.33556 0.33584 0.33974 0.36406 0.40818 0.44678 0.45832 0.46812 0.47561 0.48648 0.49753 0.51472 0.55658 RFO step: Lambda=-4.86782029D-07. 1 2 3 0.00109671 0.00000162 0.00000000 0.00009193 0.00009192 0.00009192 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 2.58204 2.59942 2.59596 2.59077 2.60494 1.91948 1.92433 2.85178 2.69852 2.65377 2.06726 2.07873 2.08585 2.08864 2.07160 2.05025 2.02060 2.12701 2.05723 2.09894 2.19153 2.05092 2.04072 2.02375 2.11487 2.14456 2.03290 2.13130 2.11898 1.92539 1.92308 1.92091 1.92072 1.90801 1.86478 2.15622 2.02230 2.10467 -0.00091 3.13305 -3.13959 -0.00103 0.00234 -3.13167 -0.00190 -3.14140 3.14017 0.00166 0.00119 -3.13731 0.10429 2.22850 -2.00262 -3.04427 -0.92005 1.13202 0.00136 -3.14013 3.13970 -0.00179 0.00018 3.13958 -3.14152 -0.00211 0.00007 0.00001 0.00000 -0.00011 -0.00010 0.00005 -0.00002 -0.00010 -0.00002 0.00014 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00006 0.00005 -0.00005 -0.00006 0.00005 0.00000 0.00007 -0.00005 0.00003 -0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00006 0.00008 0.00006 -0.00001 0.00005 0.00000 0.00006 0.00010 0.00015 -0.00018 -0.00026 0.00016 -0.00038 -0.00022 -0.00027 -0.00024 -0.00015 -0.00032 -0.00011 -0.00004 -0.00011 -0.00001 0.00013 -0.00012 -0.00053 -0.00015 -0.00060 0.00001 0.00015 -0.00012 0.00029 -0.00034 0.00007 0.00020 -0.00020 0.00000 0.00006 0.00019 -0.00003 -0.00020 -0.00011 0.00008 0.00013 -0.00043 0.00030 -0.00037 0.00002 -0.00099 0.00116 -0.00080 -0.00120 0.00124 0.00021 0.00188 -0.00031 0.00112 -0.00107 0.00002 -0.00007 0.00013 0.00038 0.00029 0.00050 -0.00075 -0.00076 0.00156 0.00155 -0.00051 0.00056 -0.00050 0.00057 0.00000 -0.00005 0.00026 -0.00003 -0.00026 0.00043 0.00014 -0.00022 0.00010 0.00033 0.00035 0.00021 0.00013 0.00014 0.00000 -0.00030 0.00030 -0.00005 0.00023 -0.00018 -0.00008 -0.00005 0.00013 -0.00025 0.00055 -0.00029 -0.00030 0.00014 0.00016 0.00023 0.00015 0.00031 -0.00027 -0.00017 -0.00026 -0.00017 0.00057 -0.00040 -0.00003 0.00067 -0.00092 0.00082 -0.00050 -0.00121 0.00027 -0.00025 -0.00113 -0.00290 -0.00040 -0.00217 -0.00123 -0.00133 -0.00137 -0.00059 -0.00068 -0.00072 -0.00101 -0.00153 0.00085 0.00033 0.00045 0.00099 0.00096 0.00150 0.00010 0.00010 0.00008 -0.00029 -0.00010 0.00005 -0.00009 -0.00049 -0.00014 0.00019 0.00003 0.00009 0.00009 0.00003 -0.00001 -0.00016 0.00018 -0.00015 0.00051 -0.00035 -0.00008 0.00009 -0.00001 0.00003 0.00021 -0.00023 -0.00010 -0.00006 0.00016 0.00028 0.00035 0.00028 -0.00047 -0.00028 -0.00018 -0.00004 0.00014 -0.00009 -0.00041 0.00070 -0.00191 0.00198 -0.00130 -0.00240 0.00150 -0.00004 0.00076 -0.00321 0.00073 -0.00324 -0.00122 -0.00140 -0.00123 -0.00021 -0.00039 -0.00023 -0.00176 -0.00229 0.00241 0.00188 -0.00006 0.00155 0.00046 0.00208 2.58214 2.59952 2.59604 2.59048 2.60484 1.91953 1.92424 2.85129 2.69838 2.65396 2.06729 2.07883 2.08594 2.08867 2.07160 2.05008 2.02078 2.12685 2.05774 2.09859 2.19145 2.05101 2.04071 2.02378 2.11508 2.14433 2.03281 2.13124 2.11914 1.92567 1.92343 1.92119 1.92025 1.90773 1.86461 2.15618 2.02244 2.10457 -0.00132 3.13375 -3.14150 0.00095 0.00103 -3.13407 -0.00040 -3.14144 3.14092 -0.00154 0.00192 -3.14055 0.10307 2.22710 -2.00385 -3.04448 -0.92044 1.13179 -0.00040 3.14077 -3.14108 0.00009 0.00012 3.14113 -3.14105 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000046 0.003935 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225717e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 4 5 6 6 7 7 7 8 4 5 4 8 5 14 15 7 6 8 9 10 11 12 13 1.3664 1.3756 1.3737 1.371 1.3785 1.0157 1.0183 1.5091 1.428 1.4043 1.0939 1.1 1.1038 1.1053 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 4 5 5 14 1 1 2 1 1 3 5 5 8 4 4 4 10 10 11 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 5 8 14 15 15 2 7 7 3 6 6 8 9 9 10 11 12 11 12 12 6 13 13 117.4704 115.7718 121.8685 117.8708 120.2606 125.5654 117.5089 116.9244 115.9525 121.1731 122.8742 116.4768 122.1147 121.4085 110.3168 110.1844 110.0598 110.0491 109.3211 106.8443 123.5423 115.8691 120.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 5 5 4 4 8 8 4 4 14 14 15 15 1 1 1 2 2 2 1 1 3 3 5 5 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 5 5 4 4 8 8 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 2 7 3 6 1 7 6 13 1 6 1 6 10 11 12 10 11 12 8 9 8 9 2 13 2 -0.0523 179.5106 -179.8851 -0.0589 0.134 -179.4312 -0.1091 -179.989 179.9183 0.0953 0.0684 -179.7546 5.9751 127.6836 -114.7416 -174.4236 -52.7152 64.8597 0.0777 180.0838 -180.1083 -0.1023 0.0104 179.8849 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 102.0736 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.426665 0.000000 2.353815 4.163436 0.000000 1.366597 1.376561 3.594477 0.000000 1.382226 2.777592 1.388427 2.346038 0.000000 2.443006 2.419743 2.457206 2.746604 1.418544 0.000000 2.447425 2.455273 4.799500 1.490435 3.707540 4.237000 0.000000 2.773594 1.360260 3.693357 2.337076 2.399951 1.396825 3.694587 0.000000 3.426536 3.396959 2.738713 3.828309 2.189693 1.081745 5.318677 2.166409 0.000000 2.552650 3.388208 4.772626 2.161188 3.931069 4.767679 1.101263 4.495174 5.830954 0.000000 3.224595 2.721437 5.543711 2.148743 4.388489 4.743190 1.101891 4.015109 5.803969 1.785109 0.000000 3.144549 2.805881 5.415998 2.143619 4.321224 4.736638 1.102329 4.069552 5.794899 1.780859 1.768347 0.000000 3.870003 2.088792 4.621167 3.315928 3.414917 2.179068 4.543343 1.097480 2.529738 5.440235 4.718622 4.807275 0.000000 3.256614 4.772116 1.004861 4.406549 2.076802 2.682121 5.695081 4.053424 2.560879 5.724762 6.372915 6.324631 4.831573 0.000000 2.518047 4.711398 1.011025 3.877171 2.072714 3.354123 4.846419 4.472048 3.734581 4.587744 5.621787 5.502222 5.468123 1.711934 0.000000 3.6938362 1.8956158 1.2631945 -9.94251 -9.91313 -9.88136 -0.90692 -0.85352 -0.78977 -0.72051 -0.65239 -0.58881 -0.56682 -0.49926 -0.48194 -0.43992 -0.41776 -0.39457 -0.38828 -0.35320 -0.34962 -0.33188 -0.30105 -0.25374 -0.23776 -0.20590 -0.18833 -0.05676 -0.04450 0.05853 0.08081 0.10336 0.11504 0.12795 0.14324 0.15017 0.16524 0.18609 0.19638 0.20243 0.23413 0.24117 0.25695 0.26779 0.27643 0.28049 0.33737 0.33910 0.34646 0.35184 0.36511 0.38249 0.39683 0.40384 0.41201 0.42508 0.44799 0.45844 0.51986 0.54557 0.57019 0.58810 0.63935 0.65149 0.66961 0.68670 0.70226 0.74462 0.82269 0.83851 0.86585 0.90325 0.93144 0.97778 0.98593 1.03535 1.07660 1.12608 1.12947 1.24350 1.30818 1.33831 1.42788 1.48127 22.35236 22.44834 22.51719 22.64643 22.67532 31.46117 31.51825 31.55291 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 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 -14.02228 -13.99465 -13.98533 -9.99167 -9.96766 -9.94251 -9.91313 -9.88136 -0.90692 -0.85352 -0.78977 -0.72051 -0.65239 -0.58881 -0.56682 -0.49926 -0.48194 -0.43992 -0.41776 -0.39457 -0.38828 -0.35320 -0.34962 -0.33188 -0.30105 -0.25374 -0.23776 -0.20590 -0.18833 -0.05676 -0.04450 0.05853 0.08081 0.10336 0.11504 0.12795 0.14324 0.15017 0.16524 0.18609 0.19638 0.20243 0.23413 0.24117 0.25695 0.26779 0.27643 0.28049 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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 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 1.15975 0.83034 0.88724 0.72975 0.91239 1.13862 0.88153 -0.09136 0.33260 0.30746 1.15975 0.83035 0.88775 0.73667 1.11080 0.95977 0.86222 0.23232 -0.03541 0.29484 1.15910 0.83127 0.82470 0.74421 0.96416 0.98776 1.19569 0.16330 0.19592 0.53942 1.17452 0.81417 0.78745 0.32983 0.90510 0.87427 0.73570 0.02795 0.09202 0.21229 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4.178407 0.000000 1.366356 1.373725 3.580295 0.000000 1.375554 2.801784 1.378472 2.343729 0.000000 2.442303 2.445266 2.465015 2.745025 1.427996 0.000000 2.459488 2.458034 4.793268 1.509096 3.718438 4.254080 0.000000 2.767270 1.370977 3.699193 2.324740 2.408193 1.404316 3.700824 0.000000 3.439717 3.431429 2.767458 3.838906 2.212877 1.093947 5.347931 2.184036 0.000000 2.531254 3.375640 4.723112 2.154105 3.903814 4.752337 1.100018 4.476829 5.827846 0.000000 3.229952 2.710389 5.518669 2.155271 4.390214 4.751605 1.103784 4.012379 5.822913 1.805792 0.000000 3.153817 2.792655 5.424582 2.154804 4.329751 4.742651 1.105260 4.061230 5.812968 1.798935 1.773968 0.000000 3.862794 2.095909 4.625325 3.305986 3.419171 2.177300 4.552412 1.096245 2.532277 5.427344 4.720261 4.799835 0.000000 3.277457 4.824314 1.015744 4.431221 2.100101 2.710857 5.730803 4.089411 2.593228 5.721421 6.421682 6.335051 4.861021 0.000000 2.479449 4.706559 1.018309 3.840504 2.061444 3.364943 4.805609 4.469623 3.774897 4.503217 5.581224 5.460170 5.467318 1.763850 0.000000 3.6747153 1.8942547 1.2598201 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= 93 93 93 94 94 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= 1953 NPrTT= 10059 LenC2= 1912 LenP2D= 7222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.374532315316 -358.413849135294 -0.039316819978 -358.508043579521 -0.094194444227 -358.511831934819 -0.003788355298 -358.520037356544 -0.008205421725 -358.521269048716 -0.001231692172 -358.521321139279 -0.000052090563 -358.521325449353 -0.000004310074 -358.521326375348 -0.000000925995 -358.521285391140 0.000040984208 -358.521285543024 -0.000000151883 -358.521285508287 0.000000034737 -358.521285566326 -0.000000058038 -358.521285567692 -0.000000001367 -358.521285567785 -0.000000000093 -358.521285567789 -0.000000000005 -358.521285567793 -0.000000000004 -358.521285568 17 3.569394811469e+02 -1.530037682900e+03 4.670662496481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10935465. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38233880e+00 -6.67737333e-02 -2.41217610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.005581697 0.000617964 0.001710239 0.012983985 -0.003599015 0.000485254 0.009034113 0.003775645 -0.005232955 -0.012971985 0.008452259 -0.001348315 0.001839035 -0.011799791 0.002317364 -0.002087895 -0.000449878 -0.000094074 0.010197784 -0.007739213 -0.001602292 0.002360951 0.001993652 -0.000861295 -0.007204401 0.004699829 0.000727869 -0.003592166 0.001025146 0.000354408 0.000634870 0.002574189 -0.000453050 0.001042760 0.001638850 0.001946394 -0.000696166 -0.000790629 -0.000057709 -0.010911878 0.007740072 0.001323495 0.004952688 -0.008139081 0.000784667 0.012983985 0.005347805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -358.523666369757 -358.523690053675 -0.000023683918 -358.523687197340 0.000002856335 -358.523690634656 -0.000003437316 -358.523690714649 -0.000000079993 -358.523690720428 -0.000000005780 -358.523690720806 -0.000000000377 -358.523690720895 -0.000000000089 -358.523690720903 -0.000000000009 -358.523690720906 -0.000000000003 -358.523690721 10 3.568402838093e+02 -1.528836104927e+03 4.665469345377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10935438. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -14.024542 -13.993588 -13.986019 -9.992306 -9.966454 -9.942185 -9.914808 -9.880793 -0.906614 -0.852443 -0.788279 -0.716795 -0.648449 -0.587361 -0.566249 -0.499934 -0.481327 -0.439839 -0.415855 -0.392884 -0.384729 -0.350891 -0.347411 -0.331588 -0.300684 -0.252264 -0.237687 -0.204616 -0.190533 -0.055918 -0.042412 0.054045 0.081266 0.099730 0.115767 0.124591 0.141877 0.149299 0.165155 0.186022 0.194798 0.202208 0.232308 0.242070 0.257697 0.265293 0.275371 0.280983 0.338443 0.339274 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2.241780 1.959736 2.094654 2.207983 2.563456 2.823713 2.833658 2.699362 3.006379 3.167055 2.647975 2.684864 2.525719 2.503250 2.649809 2.638969 2.623101 2.942052 3.638020 3.710846 3.983831 57.405533 57.410563 57.398950 57.386036 57.388795 80.071343 80.072674 80.070396 3.568402838093D+02 PT279.800S 2018-04-18T04:31:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.088311 -0.039058 -0.605543 0.046685 0.189719 -0.304107 -0.747820 -0.273231 0.230110 0.243588 0.239378 0.239284 0.241331 0.304146 0.323829 0.00000 -9.94219 -9.91481 -9.88079 -0.90661 -0.85244 -0.78828 -0.71680 -0.64845 -0.58736 -0.56625 -0.49993 -0.48133 -0.43984 -0.41585 -0.39288 -0.38473 -0.35089 -0.34741 -0.33159 -0.30068 -0.25226 -0.23769 -0.20462 -0.19053 -0.05592 -0.04241 0.05404 0.08127 0.09973 0.11577 0.12459 0.14188 0.14930 0.16515 0.18602 0.19480 0.20221 0.23231 0.24207 0.25770 0.26529 0.27537 0.28098 0.33844 0.33927 0.34168 0.35172 0.36418 0.37792 0.39326 0.40690 0.40714 0.42451 0.44905 0.45785 0.51584 0.53848 0.56562 0.58928 0.64318 0.65240 0.66967 0.68754 0.70121 0.75926 0.82457 0.84456 0.86616 0.90327 0.92280 0.97487 0.98383 1.07452 1.08472 1.12926 1.14289 1.23831 1.30399 1.33866 1.43011 1.48088 22.35382 22.45317 22.51590 22.64161 22.66939 31.46109 31.51999 31.55336 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 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 -14.02454 -13.99359 -13.98602 -9.99231 -9.96645 -9.94219 -9.91481 -9.88079 -0.90661 -0.85244 -0.78828 -0.71680 -0.64845 -0.58736 -0.56625 -0.49993 -0.48133 -0.43984 -0.41585 -0.39288 -0.38473 -0.35089 -0.34741 -0.33159 -0.30068 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-0.00005 -0.00062 0.00101 -0.00006 0.00037 0.00036 0.01041 0.01384 0.00326 -0.01264 -0.01418 -0.03328 -0.01014 -0.09145 -0.01389 0.07942 -0.05447 -0.00057 0.05377 0.00406 0.03980 -0.01629 0.00037 0.00064 -0.04880 -0.00012 -0.04971 0.00125 -0.00115 -0.71741 0.00154 1.48922 0.08304 -1.14321 0.02880 -0.24626 0.58610 -0.04098 0.03573 -0.35015 0.51358 0.44645 0.04688 -0.52495 -0.37283 0.00007 0.52244 -0.15072 0.25879 -0.03498 -0.21388 0.17083 0.14763 0.22197 0.49184 0.03269 0.22730 0.08736 -0.00016 0.04963 -0.24127 0.00508 0.32423 0.07865 0.20576 0.04998 0.61303 1.81570 0.69193 1.10639 0.10291 -0.69861 -1.67777 -0.44583 0.17590 -0.00604 0.05062 0.21039 -0.21391 0.00627 -0.30537 0.40203 -0.15263 0.52061 -0.00198 -0.04621 -0.02449 0.00758 -0.02815 -0.00786 0.00355 -0.00358 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 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 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 1.15973 0.83035 0.88622 0.72476 0.91363 1.13734 0.88843 -0.09283 0.33351 0.30976 1.15979 0.83030 0.89078 0.74619 1.10019 0.95679 0.86441 0.23097 -0.03449 0.29616 1.15906 0.83134 0.81920 0.73945 0.96386 0.98763 1.20206 0.16594 0.21792 0.53808 1.17453 0.81417 0.78666 0.33776 0.90170 0.87544 0.73345 0.03455 0.09297 0.21264 1.17446 0.81419 0.78199 0.24428 0.85048 0.91816 0.76517 -0.05807 0.11714 0.18369 1.17429 0.81426 0.74824 0.47411 0.93238 0.89221 0.82327 0.13859 0.03514 0.27259 1.17419 0.81431 0.72837 0.70235 0.88900 0.92087 0.92797 0.16123 0.20301 0.21565 1.17447 0.81415 0.77535 0.46239 0.88696 0.95170 0.73018 0.11698 0.13944 0.21672 0.51156 0.26541 0.50828 0.25178 0.50558 0.25705 0.50517 0.25851 0.51633 0.24375 0.49362 0.19164 0.48652 0.18252 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.090893 -0.041106 -0.624546 0.036122 0.208522 -0.305096 -0.736957 -0.268333 0.223037 0.239945 0.237369 0.236323 0.239917 0.314740 0.330955 0.00000 -1.48215744e+00 -1.09886619e-01 -3.55920991e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7673 -0.2793 -0.0090 3.7776 -36.6935 -44.9205 -49.7312 -2.2624 -0.1689 0.4595 7.0882 -1.1388 -5.9494 -2.2624 -0.1689 0.4595 -40.0709 0.3215 -1.2163 -12.7702 -18.0498 -2.1222 5.0792 -2.5657 0.1882 -2.0817 -618.0019 -367.7727 -61.9594 18.5949 -0.0605 29.1767 -10.2544 0.3094 -20.8011 -180.0509 -141.5986 -85.8898 -4.7225 1.4717 4.0796 0 -358.5236907 3.655E-9 9.873E-5 5.2699239,-0.8466751,-4.4232489,-1.6820591,-0.1256029,0.341663 C01 [X(C5H7N3)] -1.4821574 -0.1098866 -0.0035592 @ -0.000054876 -0.000046005 -0.000107381 -0.000062970 0.000049149 0.000120784 0.000152774 0.000033686 -0.000084665 0.000094667 -0.000035361 -0.000020907 -0.000040929 -0.000060410 0.000391498 -0.000146605 -0.000036689 -0.000052195 -0.000155804 0.000123088 0.000005847 0.000270159 -0.000026707 -0.000209020 -0.000043921 0.000016970 -0.000033912 0.000009163 -0.000023786 -0.000004840 0.000042768 -0.000022643 -0.000028452 0.000033422 -0.000006634 0.000001143 -0.000021719 -0.000012995 0.000058353 -0.000046296 0.000019765 -0.000004341 -0.000029834 0.000028571 -0.000031911 102.0736 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000295763 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24258.inp" -scrdir="/scratch/" chk=000295763-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 000295763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 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 2 2 2 0 0 0 0 0 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 (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| 0.000410 0.000108 0.147587 0.044419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.744129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 346.9251786918 94 220 94 29 29 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 0 102.0736 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.436697 0.000000 2.334942 4.178407 0.000000 1.366356 1.373725 3.580295 0.000000 1.375554 2.801784 1.378473 2.343729 0.000000 2.442304 2.445266 2.465015 2.745025 1.427996 0.000000 2.459488 2.458034 4.793269 1.509096 3.718439 4.254081 0.000000 2.767270 1.370977 3.699193 2.324739 2.408193 1.404316 3.700824 0.000000 3.439717 3.431429 2.767458 3.838905 2.212876 1.093947 5.347931 2.184036 0.000000 2.531254 3.375639 4.723113 2.154106 3.903814 4.752337 1.100018 4.476829 5.827846 0.000000 3.229952 2.710389 5.518670 2.155271 4.390214 4.751605 1.103784 4.012379 5.822913 1.805792 0.000000 3.153816 2.792654 5.424582 2.154804 4.329751 4.742651 1.105259 4.061229 5.812968 1.798935 1.773969 0.000000 3.862795 2.095910 4.625325 3.305986 3.419170 2.177300 4.552412 1.096245 2.532276 5.427345 4.720262 4.799835 0.000000 3.277458 4.824313 1.015743 4.431221 2.100101 2.710858 5.730803 4.089411 2.593228 5.721421 6.421682 6.335050 4.861021 0.000000 2.479449 4.706559 1.018309 3.840504 2.061444 3.364943 4.805610 4.469623 3.774897 4.503217 5.581224 5.460170 5.467318 1.763850 0.000000 C5H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:15N2N2NC3C3C3CC3HHHHHHH/rB:;;s1s2;s1s3;s5;s4;s2s6;s6;s7;s7;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 3.6747153 1.8942543 1.2598200 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= 1953 NPrTT= 10059 LenC2= 1912 LenP2D= 7222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.380100313664 -358.417867652127 -0.037767338463 -358.509711841361 -0.091844189234 -358.513443345459 -0.003731504098 -358.522366919744 -0.008923574285 -358.523645342719 -0.001278422975 -358.523703860201 -0.000058517483 -358.523708457780 -0.000004597578 -358.523709531730 -0.000001073951 -358.523676186777 0.000033344953 -358.523676276196 -0.000000089418 -358.523676262368 0.000000013828 -358.523676291552 -0.000000029184 -358.523676292711 -0.000000001159 -358.523676292781 -0.000000000070 -358.523676292794 -0.000000000013 -358.523676292797 -0.000000000003 -358.523676293 17 3.568403271769e+02 -1.528836185106e+03 4.665470029442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10935594. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10929121. 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= 4465 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= 3.93D-15 2.08D-09 XBig12= 2.15D+02 8.33D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 7.27D+01 2.44D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 4.84D-01 9.83D-02. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 1.85D-04 1.97D-03. 29 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 1.67D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 8.62D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 2.24D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.602 3.122 80.857 0.154 -0.073 36.613 199.095 20.823 162.787 0.197 -0.084 54.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT256.899S 2018-04-18T04:32:19.000+02:00 -14.02454 -13.99359 -13.98602 -9.99230 -9.96645 -9.94218 -9.91480 -9.88079 -0.90661 -0.85244 -0.78828 -0.71679 -0.64845 -0.58736 -0.56625 -0.49993 -0.48133 -0.43984 -0.41585 -0.39288 -0.38473 -0.35089 -0.34741 -0.33159 -0.30068 -0.25226 -0.23769 -0.20461 -0.19053 -0.05591 -0.04241 0.05405 0.08127 0.09973 0.11577 0.12460 0.14188 0.14932 0.16516 0.18603 0.19481 0.20222 0.23229 0.24206 0.25779 0.26532 0.27537 0.28103 0.33843 0.33926 0.34172 0.35176 0.36417 0.37794 0.39326 0.40689 0.40713 0.42452 0.44905 0.45786 0.51585 0.53850 0.56563 0.58928 0.64315 0.65240 0.66967 0.68754 0.70125 0.75928 0.82457 0.84460 0.86615 0.90329 0.92280 0.97486 0.98383 1.07452 1.08473 1.12926 1.14289 1.23832 1.30402 1.33866 1.43016 1.48087 22.35382 22.45318 22.51590 22.64161 22.66940 31.46109 31.51999 31.55335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.090942 -0.041179 -0.624554 0.036267 0.208558 -0.305162 -0.736961 -0.268322 0.223039 0.239948 0.237361 0.236325 0.239919 0.314736 0.330966 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 -0.090942 -0.041179 0.021148 0.036267 0.208558 -0.082122 -0.023327 -0.028403 0.00000 -1.47180471e+00 -2.06389945e-01 1.47398404e-02 1.00602481e+02 3.12201109e+00 8.08574922e+01 1.54268226e-01 -7.26202095e-02 3.66131785e+01 -13.4582 -7.1007 -0.0006 0.0004 0.0005 7.8281 14.2287 167.9219 208.0558 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 10.4050 167.9217 208.0543 292.0136 414.9525 423.5745 431.3315 527.7466 537.3324 570.0754 626.9731 746.0406 768.4211 824.7724 911.9772 942.9889 963.1618 975.6590 1052.3777 1076.7381 1094.7204 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