Gaussian 09 GINC-KIMIK2022 CBGUSER 000253290 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.11239999999998 0 1 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-757.inp" -scrdir="/scratch/" chk=000253290.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 000253290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 11 11 11 12 12 12 5 6 10 3 6 10 10 21 22 8 11 9 8 9 12 13 14 15 16 17 18 19 20 1.4116 1.443 1.4298 1.34 1.3702 1.3647 1.4242 1.0227 1.0237 1.3708 1.4848 1.4245 1.4431 1.3701 1.4913 1.0896 1.0901 1.1031 1.106 1.098 1.1004 1.1005 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 6 3 2 10 10 21 1 1 8 1 1 2 8 8 9 5 5 7 6 6 7 1 1 3 5 5 5 15 15 16 7 7 7 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 10 10 6 10 21 22 22 8 11 11 2 9 9 9 12 12 7 13 13 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 121.3691 134.3379 104.2929 108.9144 110.7762 110.6604 110.39 107.8955 117.4479 118.3619 124.19 108.2213 119.1104 132.6683 120.3034 118.0211 121.6755 122.5006 119.684 117.8154 119.2682 117.3313 123.4004 107.7941 122.7413 129.4417 111.5892 111.6877 112.5906 105.438 107.6408 107.5177 111.3592 111.3033 112.8197 107.2043 106.9276 106.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 10 10 5 5 10 10 5 5 6 6 6 3 3 2 2 21 21 22 22 1 1 11 11 1 1 1 8 8 8 1 1 2 2 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 3 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 11 8 11 2 9 2 9 3 4 3 4 10 1 9 1 4 1 3 1 3 7 13 7 13 15 16 17 15 16 17 7 14 7 14 5 13 5 13 6 14 6 14 18 19 20 18 19 20 -0.1328 179.9751 179.7899 -0.1022 -179.7724 0.244 0.2847 -179.699 179.9385 1.5308 -0.1296 -178.5374 0.2628 -0.3411 179.6394 -0.0749 178.1909 -108.2642 73.699 132.3614 -45.6753 -0.013 179.9142 179.8722 -0.2007 64.6073 -53.1329 -174.2187 -115.2769 126.9829 5.8971 -0.205 179.859 179.8162 -0.1198 0.0476 -179.8808 -179.9573 0.1142 0.0653 179.9972 -179.9296 0.0023 59.3888 -60.1745 179.6364 -120.6161 119.8205 -0.3686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4076 LenP2D= 14458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00881 0.00928 0.01380 0.01516 0.01542 0.01574 0.01885 0.01939 0.02024 0.02139 0.02213 0.02612 0.03162 0.04522 0.07047 0.07205 0.07287 0.07539 0.14075 0.15764 0.15991 0.16001 0.16003 0.16011 0.16013 0.16026 0.16069 0.16360 0.20357 0.22739 0.23658 0.23832 0.24746 0.25005 0.25523 0.26122 0.28958 0.32240 0.33081 0.33410 0.33628 0.33642 0.33752 0.33908 0.34476 0.34841 0.34906 0.35974 0.38090 0.40278 0.41162 0.42585 0.43119 0.44031 0.45885 0.48351 0.49118 0.50215 0.52796 RFO step: Lambda=-1.07316355D-06. 1 2 3 0.00135570 0.00000232 0.00000000 0.00000231 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.66168 2.72047 2.65320 2.67729 2.56643 2.56563 2.63364 1.92416 1.92834 2.61965 2.85497 2.69421 2.74065 2.62905 2.86267 2.06907 2.06571 2.09393 2.08573 2.08142 2.09161 2.09156 2.08402 2.11967 2.34439 1.81900 1.86582 1.89495 2.09435 1.97602 2.02406 2.04727 2.08642 2.14949 1.92150 2.08521 2.27647 2.06893 2.08126 2.13299 2.15177 2.05334 2.07807 2.09301 2.05350 2.13665 1.92309 2.20175 2.15462 1.95271 1.95175 1.90874 1.88573 1.87081 1.89137 1.94116 1.94014 1.94567 1.86775 1.88281 1.88308 -0.02634 3.11667 3.13557 -0.00460 -3.10379 0.03683 0.02280 -3.11976 3.11543 0.06443 -0.00828 -3.05927 0.02255 -0.02802 3.11469 -0.00833 3.04559 -0.84749 2.39606 2.94123 -0.09841 0.00185 3.13895 -3.14122 -0.00412 1.17436 -0.94381 -3.03883 -1.96573 2.19929 0.10427 -0.02183 3.12596 3.11857 -0.01684 0.01225 -3.12479 -3.13323 0.01292 -0.00169 3.13341 -3.13928 -0.00418 1.04907 -1.03026 -3.13201 -2.09655 2.10730 0.00555 0.00000 -0.00008 -0.00011 0.00023 -0.00004 -0.00011 -0.00006 0.00007 0.00014 0.00001 0.00002 0.00005 0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00003 0.00004 -0.00004 0.00002 0.00002 0.00001 0.00004 -0.00007 0.00003 -0.00016 0.00004 0.00011 -0.00006 -0.00001 0.00001 -0.00005 0.00003 0.00009 -0.00002 -0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00007 0.00000 -0.00009 -0.00003 -0.00006 0.00001 -0.00003 0.00004 -0.00019 0.00018 0.00010 0.00013 0.00007 -0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00018 0.00065 -0.00006 0.00045 -0.00050 -0.00035 0.00002 -0.00004 0.00002 -0.00016 -0.00018 0.00019 0.00036 -0.00022 -0.00003 0.00000 0.00006 0.00005 0.00003 0.00015 0.00008 0.00006 0.00008 -0.00004 0.00019 -0.00017 -0.00008 0.00011 0.00017 0.00005 0.00046 0.00001 -0.00015 0.00014 0.00011 -0.00016 0.00004 0.00003 -0.00033 0.00029 0.00006 0.00030 -0.00036 0.00010 -0.00018 0.00008 0.00011 -0.00014 -0.00009 0.00015 0.00033 0.00015 0.00014 -0.00039 -0.00043 0.00008 0.00005 0.00013 -0.00005 -0.00011 -0.00011 0.00000 -0.00031 0.00175 0.00144 -0.00116 0.00012 -0.00244 -0.00117 -0.00131 0.00014 0.00022 0.00167 -0.00346 0.00363 0.00217 0.00196 0.00056 0.00330 0.00493 0.00211 0.00373 -0.00005 0.00006 0.00027 0.00039 0.00056 0.00003 0.00026 0.00023 -0.00030 -0.00007 -0.00018 -0.00038 0.00139 0.00119 -0.00001 -0.00013 0.00008 -0.00005 0.00013 0.00034 0.00005 0.00026 -0.00002 -0.00004 -0.00003 0.00006 0.00004 0.00006 -0.00019 -0.00100 -0.00005 0.00075 0.00033 0.00001 -0.00039 0.00001 0.00012 0.00015 0.00025 0.00004 -0.00025 0.00021 0.00015 -0.00003 -0.00009 0.00006 0.00009 -0.00027 -0.00006 -0.00004 -0.00009 0.00022 -0.00034 0.00013 -0.00037 -0.00022 0.00108 0.00011 0.00027 0.00006 0.00002 -0.00008 0.00035 0.00000 -0.00035 0.00001 0.00041 -0.00041 -0.00023 -0.00020 0.00044 -0.00005 0.00014 -0.00009 0.00012 -0.00007 -0.00008 -0.00024 -0.00008 -0.00009 0.00021 -0.00006 0.00028 0.00001 0.00008 -0.00010 -0.00004 0.00004 0.00001 0.00036 0.00017 -0.00067 -0.00086 -0.00054 -0.00043 0.00021 0.00032 0.00025 0.00067 -0.00066 -0.00024 -0.00071 0.00029 0.00016 0.00086 0.00046 0.00057 0.00102 -0.00171 -0.00126 -0.00021 -0.00032 -0.00001 -0.00012 0.00051 0.00047 0.00023 0.00031 0.00027 0.00002 0.00033 -0.00005 0.00046 0.00008 0.00010 0.00023 0.00020 0.00032 -0.00017 0.00023 -0.00027 0.00013 0.00012 0.00011 0.00011 0.00022 0.00021 0.00021 -0.00001 -0.00034 -0.00011 0.00119 -0.00017 -0.00034 -0.00037 -0.00004 0.00014 -0.00001 0.00007 0.00023 0.00011 -0.00001 0.00012 -0.00004 -0.00004 0.00011 0.00012 -0.00012 0.00002 0.00002 0.00000 0.00018 -0.00015 -0.00004 -0.00044 -0.00010 0.00125 0.00016 0.00073 0.00007 -0.00013 0.00006 0.00047 -0.00015 -0.00031 0.00004 0.00008 -0.00012 -0.00017 0.00009 0.00008 0.00005 -0.00004 0.00000 0.00022 -0.00021 -0.00017 -0.00009 0.00025 0.00006 0.00035 -0.00045 -0.00015 0.00009 0.00013 0.00003 -0.00009 -0.00007 -0.00010 0.00036 -0.00014 0.00108 0.00058 -0.00170 -0.00032 -0.00223 -0.00085 -0.00106 0.00080 -0.00043 0.00143 -0.00416 0.00392 0.00234 0.00282 0.00101 0.00387 0.00595 0.00040 0.00247 -0.00026 -0.00026 0.00026 0.00027 0.00107 0.00051 0.00049 0.00053 -0.00003 -0.00004 0.00015 -0.00043 0.00185 0.00127 0.00010 0.00010 0.00028 0.00028 -0.00004 0.00057 -0.00022 0.00038 0.00010 0.00007 0.00008 0.00028 0.00025 0.00027 2.66167 2.72013 2.65308 2.67849 2.56625 2.56529 2.63328 1.92413 1.92848 2.61964 2.85504 2.69444 2.74076 2.62904 2.86279 2.06903 2.06568 2.09404 2.08585 2.08130 2.09163 2.09158 2.08402 2.11984 2.34423 1.81897 1.86537 1.89485 2.09560 1.97618 2.02479 2.04734 2.08629 2.14955 1.92197 2.08505 2.27616 2.06897 2.08134 2.13287 2.15160 2.05344 2.07814 2.09306 2.05346 2.13665 1.92331 2.20154 2.15445 1.95263 1.95200 1.90880 1.88608 1.87036 1.89122 1.94124 1.94027 1.94570 1.86767 1.88274 1.88298 -0.02598 3.11653 3.13665 -0.00403 -3.10549 0.03651 0.02057 -3.12061 3.11436 0.06524 -0.00871 -3.05784 0.01839 -0.02410 3.11703 -0.00551 3.04660 -0.84362 2.40201 2.94162 -0.09594 0.00159 3.13869 -3.14096 -0.00386 1.17543 -0.94330 -3.03834 -1.96519 2.19926 0.10422 -0.02168 3.12553 3.12041 -0.01557 0.01235 -3.12469 -3.13295 0.01319 -0.00173 3.13397 -3.13950 -0.00380 1.04917 -1.03019 -3.13193 -2.09627 2.10755 0.00582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000056 0.009182 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.089599e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 11 11 11 12 12 12 5 6 10 3 6 10 10 21 22 8 11 9 8 9 12 13 14 15 16 17 18 19 20 1.4085 1.4396 1.404 1.4168 1.3581 1.3577 1.3937 1.0182 1.0204 1.3863 1.5108 1.4257 1.4503 1.3912 1.5149 1.0949 1.0931 1.1081 1.1037 1.1014 1.1068 1.1068 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 6 3 2 10 10 21 1 1 8 1 1 2 8 8 9 5 5 7 6 6 7 1 1 3 5 5 5 15 15 16 7 7 7 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 10 10 6 10 21 22 22 8 11 11 2 9 9 9 12 12 7 13 13 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 121.4479 134.3234 104.2212 106.9034 108.5726 119.9973 113.2177 115.9699 117.3001 119.5431 123.1567 110.0941 119.4737 130.4322 118.541 119.2475 122.211 123.2872 117.6479 119.0645 119.9208 117.657 122.4212 110.1849 126.1509 123.4505 111.8823 111.8271 109.3627 108.0442 107.1898 108.3673 111.2202 111.1617 111.4784 107.0145 107.8771 107.8928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 10 10 5 5 10 10 5 5 6 6 6 3 3 2 2 21 21 22 22 1 1 11 11 1 1 1 8 8 8 1 1 2 2 9 9 12 12 8 8 12 12 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 3 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 8 11 8 11 2 9 2 9 3 4 3 4 10 1 9 1 4 1 3 1 3 7 13 7 13 15 16 17 15 16 17 7 14 7 14 5 13 5 13 6 14 6 14 18 19 20 18 19 -1.5094 178.572 179.655 -0.2636 -177.8341 2.1101 1.3065 -178.7492 178.5007 3.6918 -0.4745 -175.2834 1.2922 -1.6053 178.4585 -0.4771 174.4995 -48.5574 137.2842 168.52 -5.6384 0.1059 179.8484 -179.9787 -0.2361 67.2857 -54.0763 -174.1123 -112.6279 126.0101 5.9741 -1.2505 179.1042 178.6807 -0.9646 0.7018 -179.0373 -179.5208 0.7401 -0.0968 179.531 -179.8673 -0.2395 60.1075 -59.0296 -179.451 -120.1237 120.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279553 0.000000 2.258174 1.339959 0.000000 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0.11486 -1.36101 -0.10513 -0.43900 -0.11840 0.07828 -0.00484 -0.20736 0.17751 0.69743 0.76475 -0.78261 -0.18687 -0.14964 -0.07312 0.27609 -0.12580 -0.00335 -0.66847 1.39781 -1.35928 0.36807 -0.49077 0.38760 0.03000 0.05084 0.09858 0.03927 0.41146 0.35106 0.13484 -0.12651 -0.09124 -0.16149 -0.06488 0.03253 0.26714 -0.39021 -1.13061 -0.05008 0.00906 0.01386 0.00278 -0.01745 0.01868 0.00034 0.00839 -0.01405 -0.00131 -0.02380 0.04750 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15928 0.83094 0.83644 0.73509 0.99696 0.99665 1.07418 0.13621 0.13266 0.41564 1.15995 0.83004 0.90466 0.79533 0.83716 1.12586 0.90199 -0.03442 0.28933 0.29409 1.15997 0.83005 0.90548 0.79534 1.07083 0.92830 0.86105 0.18573 0.05191 0.28649 1.15931 0.83104 0.84027 0.76822 1.00271 1.10824 0.97891 0.26416 0.40860 0.21462 1.17439 0.81408 0.76970 0.26714 0.90913 0.85608 0.79762 -0.04169 -0.12221 0.18083 1.17444 0.81393 0.78355 0.28548 0.94312 0.76418 0.84668 -0.05394 0.04928 0.22005 1.17438 0.81406 0.76112 0.32663 0.91831 0.91632 0.75842 -0.14390 -0.21930 0.21614 1.17430 0.81401 0.74491 0.57052 0.92172 0.92643 0.80196 0.11992 0.16490 0.25657 1.17430 0.81403 0.74793 0.55822 0.89918 0.95981 0.79170 0.11279 0.16732 0.22949 1.17432 0.81437 0.76882 0.26623 0.77836 0.86386 0.90552 0.14876 0.05039 0.24272 1.17414 0.81432 0.72465 0.70957 0.94425 0.87304 0.93741 0.18168 0.15337 0.23716 1.17416 0.81430 0.72383 0.73084 0.88040 0.94056 0.92904 0.14569 0.25529 0.22080 0.51598 0.24188 0.51140 0.22566 0.50653 0.25676 0.50181 0.23543 0.51166 0.25857 0.50972 0.25601 0.50956 0.25574 0.51204 0.25436 0.49894 0.19704 0.49595 0.19380 2.3461 5.0329 0.2037 5.5566 -59.5980 -75.4033 -70.6772 -10.7959 -0.5748 1.0731 8.9615 -6.8438 -2.1177 -10.7959 -0.5748 1.0731 -17.1406 2.5406 -0.2032 21.8638 19.8204 -0.1517 -13.4115 -5.0264 0.5635 -3.7099 -1524.6740 -925.8341 -89.3585 -64.4067 7.2885 3.6355 10.7543 2.5816 10.5762 -448.9696 -285.3728 -167.6839 10.6744 -3.4959 4.0580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293541 0.000000 2.264949 1.416762 0.000000 2.494423 3.592527 2.423125 0.000000 1.408499 3.620591 3.656034 3.213172 0.000000 1.439613 1.358095 2.229469 3.605472 2.484380 0.000000 2.828513 3.744013 4.613904 5.300127 2.496378 2.438633 0.000000 2.386766 4.135748 4.583655 4.566331 1.386258 2.795577 1.450291 0.000000 2.474850 2.527566 3.635596 4.901137 2.876568 1.425714 1.391232 2.442730 0.000000 1.404013 2.252950 1.357674 1.393664 2.592023 2.244290 4.194969 3.762103 3.598730 0.000000 2.522860 4.807727 4.457851 3.094496 1.510785 3.859998 3.897106 2.548549 4.387145 3.149718 0.000000 4.341760 5.066229 6.066330 6.802980 3.855251 3.847671 1.514860 2.558314 2.545017 5.709015 5.103507 0.000000 3.374668 5.228927 5.618534 5.312361 2.128184 3.890394 2.201128 1.094902 3.428501 4.691127 2.736570 2.746684 0.000000 3.451396 2.814723 4.142794 5.766274 3.968869 2.162042 2.182012 3.457737 1.093129 4.404168 5.479063 2.807826 4.364075 0.000000 2.905346 5.079606 4.569393 2.986006 2.181305 4.264249 4.517615 3.242712 4.907477 3.254992 1.108058 5.736029 3.439709 5.976417 0.000000 2.814208 4.946588 4.400503 2.727522 2.177302 4.186479 4.567235 3.312666 4.896021 3.088950 1.103723 5.825439 3.560061 5.961434 1.789871 0.000000 3.423722 5.708007 5.494262 4.178047 2.144540 4.626016 4.087938 2.639430 4.876257 4.216876 1.101439 5.037355 2.365108 5.957625 1.778297 1.788159 0.000000 4.831963 5.728968 6.652535 7.223958 4.190267 4.488231 2.175697 2.872316 3.275548 6.203060 5.289017 1.106833 2.802269 3.576389 5.777645 6.153083 5.107565 0.000000 4.838635 5.723249 6.658864 7.215911 4.187951 4.488650 2.174941 2.864010 3.278309 6.214064 5.282638 1.106804 2.780422 3.579831 6.057724 5.904028 5.057337 1.779614 0.000000 4.888773 5.123783 6.299285 7.382700 4.667900 4.085893 2.175869 3.486246 2.664521 6.172514 6.022844 1.102818 3.821074 2.470012 6.628686 6.698224 6.058248 1.786253 1.786408 0.000000 2.863174 4.320615 3.249169 1.018224 3.218488 4.136048 5.511950 4.590165 5.313343 2.097147 2.729387 6.970281 5.190293 6.251915 2.311638 2.491708 3.760092 7.250171 7.388375 7.648480 0.000000 3.336898 3.911901 2.553792 1.020433 4.198358 4.237642 6.161684 5.528678 5.613214 2.026048 4.088717 7.674472 6.308682 6.380125 3.941872 3.612176 5.157536 8.140607 8.099268 8.181608 1.728596 0.000000 1.6447343 0.8004115 0.5425882 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4074 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.895158346808 -528.893546993063 0.001611353744 -529.067068284133 -0.173521291070 -529.084691772912 -0.017623488779 -529.124713544140 -0.040021771229 -529.128210678705 -0.003497134564 -529.128727226530 -0.000516547825 -529.128754283252 -0.000027056723 -529.128760342917 -0.000006059664 -529.128752468312 0.000007874605 -529.128752545975 -0.000000077664 -529.128752609262 -0.000000063286 -529.128752690311 -0.000000081050 -529.128752700903 -0.000000010592 -529.128752701511 -0.000000000608 -529.128752701552 -0.000000000040 -529.128752701570 -0.000000000018 -529.128752702 17 5.269198477561e+02 -2.587649796023e+03 8.534095786865e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23028083e-01 1.98007947e+00 8.01242129e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002235902 -0.009029099 0.000315894 0.038539349 -0.027728470 -0.000460070 -0.039002916 0.026904465 -0.000461785 -0.001673435 -0.016850233 0.002066553 -0.014539476 -0.005203110 -0.000441565 -0.006149703 0.015256756 0.000173278 0.007624445 0.012406448 -0.000169546 0.010252728 -0.008465033 -0.000034760 -0.019837859 -0.015771779 0.000589340 0.018303774 0.007068943 -0.001569601 -0.009959749 0.013834167 -0.003529358 0.012617922 -0.003445163 -0.000055480 -0.000395171 0.004258360 -0.000157763 0.001960375 -0.001487100 0.000036898 -0.001429453 0.000060481 0.001133070 0.000356649 -0.001138506 0.002033616 0.005719916 -0.001130202 0.000581613 0.001932650 0.002834865 0.002755092 0.001895684 0.002660683 -0.002911047 -0.000941272 -0.003092096 0.000080631 -0.001223703 0.006283412 0.006239890 -0.001814854 0.001772213 -0.006214900 0.039002916 0.010675067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.138381903957 -529.138422876510 -0.000040972553 -529.138420518372 0.000002358138 -529.138423793836 -0.000003275464 -529.138423992935 -0.000000199099 -529.138424038533 -0.000000045598 -529.138424039682 -0.000000001149 -529.138424039748 -0.000000000066 -529.138424039756 -0.000000000008 -529.138424039765 -0.000000000009 -529.138424040 10 5.266617282864e+02 -2.582222012294e+03 8.507965225376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.078933 -14.022717 -14.003627 -13.999651 -9.995564 -9.975314 -9.962007 -9.931507 -9.922586 -9.918977 -9.916555 -9.902324 -0.977652 -0.865043 -0.851052 -0.766028 -0.733660 -0.712741 -0.653986 -0.643719 -0.593716 -0.563385 -0.547379 -0.500100 -0.476920 -0.456333 -0.441919 -0.427548 -0.411653 -0.403105 -0.389431 -0.380392 -0.375324 -0.360683 -0.339674 -0.325098 -0.311109 -0.290522 -0.257670 -0.244945 -0.226586 -0.196045 -0.170726 -0.069090 -0.031594 0.014759 0.035003 0.073134 0.078095 0.087397 0.094477 0.109501 0.115082 0.124688 0.135237 0.137910 0.146449 0.153822 0.157043 0.171847 0.179097 0.195053 0.214935 0.219012 0.234228 0.236276 0.247045 0.249120 0.262132 0.274878 0.283026 0.298266 0.310286 0.324958 0.336253 0.345806 0.351193 0.354258 0.364260 0.372370 0.393423 0.414806 0.416149 0.425278 0.433155 0.439381 0.455523 0.466924 0.485602 0.491076 0.513181 0.548071 0.558253 0.578037 0.591981 0.599658 0.624650 0.635348 0.673824 0.694053 0.708109 0.714796 0.764357 0.788431 0.805860 0.866089 0.874999 0.888574 0.928002 0.945827 0.968774 1.003795 1.010912 1.029294 1.031584 1.056201 1.077182 1.097349 1.104801 1.126561 1.249095 1.277806 1.287509 1.316843 1.347862 1.405838 1.480068 1.511487 22.307387 22.451892 22.492144 22.550617 22.610126 22.627454 22.688207 22.740455 31.435013 31.466970 31.534019 31.560849 22.044224 22.047188 22.047681 22.047427 15.956163 15.957227 15.953178 15.956815 15.955608 15.953852 15.953824 15.956112 1.813432 1.986054 1.919362 1.676036 1.768215 1.838115 1.441789 1.674592 1.718683 1.669247 1.598286 1.496289 1.388638 1.456103 1.602977 1.194386 1.376087 1.383206 1.054746 0.956697 1.119247 1.236213 1.419493 1.414726 1.267433 1.431790 1.455137 1.825625 1.489506 2.165975 1.663484 1.609166 1.703890 2.039179 1.365156 1.571242 1.555888 1.147929 1.224452 1.677968 1.260787 1.740137 1.401228 1.574087 1.395627 1.203286 1.444443 0.927540 1.549118 1.698635 1.250137 1.438542 1.806127 1.688525 1.427253 1.723571 1.382337 1.445813 1.558822 1.556138 1.347458 1.489670 1.953184 1.718371 2.151707 1.790460 1.401693 1.962459 2.134817 1.786429 2.128451 2.661007 1.776043 2.265272 1.967746 1.550269 2.804282 2.776858 1.971780 2.323593 2.515666 2.030785 2.947883 2.416508 2.331869 2.015975 2.473454 2.218043 2.121273 2.083838 2.361320 2.169188 2.354278 3.029309 3.072883 2.383270 3.209442 2.935177 2.868562 2.709177 3.017856 2.753920 2.863468 2.535214 2.751292 2.663132 2.759244 2.977055 2.741724 2.740925 3.055559 3.335710 2.931332 3.629662 4.042644 4.136440 57.408265 57.401810 57.411057 57.410000 57.390362 57.387280 57.399314 57.385538 80.077124 80.071036 80.081971 80.049726 5.266617282864D+02 PT1158.900S 2018-02-15T06:25:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.314041 -0.103989 -0.075141 -0.576059 0.394914 0.173225 0.477818 -0.495231 -0.454765 -0.013352 -0.749606 -0.814912 0.242136 0.262932 0.236708 0.262761 0.229769 0.234265 0.234703 0.233604 0.304019 0.310243 0.00000 -9.97531 -9.96201 -9.93151 -9.92259 -9.91898 -9.91655 -9.90232 -0.97765 -0.86504 -0.85105 -0.76603 -0.73366 -0.71274 -0.65399 -0.64372 -0.59372 -0.56338 -0.54738 -0.50010 -0.47692 -0.45633 -0.44192 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07893 -14.02272 -14.00363 -13.99965 -9.99556 -9.97531 -9.96201 -9.93151 -9.92259 -9.91898 -9.91655 -9.90232 -0.97765 -0.86504 -0.85105 -0.76603 -0.73366 -0.71274 -0.65399 -0.64372 -0.59372 -0.56338 -0.54738 -0.50010 -0.47692 -0.45633 -0.44192 -0.42755 -0.41165 -0.40310 -0.38943 -0.38039 -0.37532 -0.36068 -0.33967 -0.32510 -0.31111 -0.29052 -0.25767 -0.24494 -0.22659 -0.19605 -0.17073 -0.06909 -0.03159 0.01476 0.03500 0.07313 0.07810 0.08740 0.09448 0.10950 0.11508 0.12469 0.13524 0.13791 0.14645 0.15382 0.15704 0.17185 0.17910 0.19505 0.21494 0.21901 0.23423 0.23628 0.24704 0.24912 0.26213 0.27488 0.28303 0.29827 0.31029 0.32496 0.33625 0.34581 0.35119 0.35426 0.36426 0.37237 0.39342 0.41481 0.41615 0.42528 0.43315 0.43938 0.45552 0.46692 0.48560 0.49108 0.51318 0.54807 0.55825 0.57804 0.59198 0.59966 0.62465 0.63535 0.67382 0.69405 0.70811 0.71480 0.76436 0.78843 0.80586 0.86609 0.87500 0.88857 0.92800 0.94583 0.96877 1.00380 1.01091 1.02929 1.03158 1.05620 1.07718 1.09735 1.10480 1.12656 1.24909 1.27781 1.28751 1.31684 1.34786 1.40584 1.48007 1.51149 22.30739 22.45189 22.49214 22.55062 22.61013 22.62745 22.68821 22.74046 31.43501 31.46697 31.53402 31.56085 0.59301 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.08111 -0.08020 0.01664 0.04234 0.02429 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15921 0.83100 0.83341 0.72188 0.98546 0.99861 1.10980 0.12171 0.13834 0.41595 1.16007 0.82994 0.91035 0.82131 0.81735 1.09972 0.90227 -0.01141 0.28977 0.30123 1.16005 0.83002 0.90723 0.80930 1.03170 0.89885 0.89756 0.22152 0.08305 0.31102 1.15909 0.83132 0.82069 0.74847 0.97004 1.00252 1.17058 0.21564 0.22131 0.47217 1.17439 0.81413 0.76509 0.28155 0.90405 0.84107 0.80896 -0.04317 -0.11790 0.19261 1.17441 0.81395 0.78316 0.26405 0.94153 0.76719 0.85727 -0.05730 0.05191 0.22319 1.17441 0.81410 0.75842 0.35574 0.90625 0.90547 0.76030 -0.13720 -0.21145 0.22201 1.17432 0.81404 0.74409 0.57653 0.91005 0.92504 0.80164 0.10585 0.16200 0.26436 1.17432 0.81405 0.74854 0.56381 0.89660 0.95437 0.78412 0.10882 0.15972 0.23357 1.17430 0.81433 0.77708 0.19299 0.79956 0.88277 0.88392 0.11637 0.01533 0.21003 1.17417 0.81433 0.72271 0.72730 0.93985 0.87154 0.93087 0.23409 0.16149 0.21448 1.17419 0.81432 0.72308 0.73561 0.86917 0.93741 0.92500 0.14754 0.25173 0.22065 0.51427 0.25542 0.51011 0.23120 0.50808 0.26932 0.50500 0.23049 0.50920 0.24650 0.50733 0.26126 0.50726 0.26121 0.51038 0.25805 0.49661 0.19293 0.48834 0.17867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.315382 -0.120613 -0.150295 -0.611828 0.379205 0.180644 0.451941 -0.477906 -0.437935 0.133324 -0.790826 -0.798687 0.230308 0.258688 0.222592 0.264507 0.244297 0.231403 0.231526 0.231575 0.310464 0.332999 0.00000 8.86739938e-01 2.51418403e+00 3.20437393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2539 6.3904 0.8145 6.8250 -60.7543 -72.1688 -73.2889 -12.9792 -1.9862 1.6424 7.9830 -3.4315 -4.5516 -12.9792 -1.9862 1.6424 -14.9522 19.6910 4.0767 15.4844 23.5697 4.8658 -5.2656 -5.3698 5.1388 -5.6131 -1535.7581 -914.0358 -90.2359 -65.4769 -11.1749 -27.8341 3.9901 -8.8236 2.0428 -437.3367 -315.1344 -171.1358 14.3772 -15.3337 9.9641 0 -529.138424 4.47E-9 1.206E-4 5.9351944,-2.5512036,-3.3839908,-9.6497545,-1.4767176,1.2210485 C01 [X(C8H10N4)] 0.8867399 2.514184 0.3204374 @ -0.000017990 -0.000109532 0.000060007 0.000267930 -0.000262509 0.000461844 -0.000112567 0.000299193 -0.000398950 0.000224175 -0.000020310 0.000088635 0.000007356 -0.000001240 0.000083838 -0.000222880 0.000150509 -0.000303409 -0.000027576 0.000014913 0.000008782 0.000011665 0.000051009 -0.000010849 0.000045609 -0.000053107 -0.000080224 -0.000031989 -0.000067724 0.000165475 -0.000001225 -0.000049470 -0.000074937 -0.000014310 -0.000019586 0.000012381 -0.000007805 -0.000009495 0.000000149 0.000000360 0.000009262 0.000009166 0.000030681 0.000031158 0.000052233 -0.000027622 0.000022609 -0.000027825 -0.000043708 -0.000004307 0.000021823 0.000023200 0.000002544 0.000006531 0.000024419 0.000003478 -0.000006671 0.000013294 -0.000001836 -0.000004717 -0.000026461 0.000087415 -0.000006825 -0.000114554 -0.000072974 -0.000056458 152.11239999999998 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000253290 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1360.inp" -scrdir="/scratch/" chk=000253290-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 000253290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 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 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 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 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| 0.000460 0.000132 0.020412 0.003485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.986868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.6253357975 140 328 140 43 43 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293541 0.000000 2.264949 1.416762 0.000000 2.494422 3.592527 2.423125 0.000000 1.408499 3.620591 3.656034 3.213172 0.000000 1.439613 1.358095 2.229470 3.605472 2.484380 0.000000 2.828513 3.744014 4.613905 5.300126 2.496378 2.438633 0.000000 2.386767 4.135748 4.583656 4.566331 1.386259 2.795577 1.450291 0.000000 2.474850 2.527566 3.635597 4.901137 2.876568 1.425714 1.391232 2.442730 0.000000 1.404012 2.252950 1.357673 1.393665 2.592022 2.244290 4.194969 3.762103 3.598729 0.000000 2.522860 4.807727 4.457850 3.094495 1.510785 3.859997 3.897106 2.548550 4.387145 3.149718 0.000000 4.341760 5.066229 6.066330 6.802979 3.855251 3.847671 1.514860 2.558314 2.545017 5.709014 5.103507 0.000000 3.374668 5.228928 5.618534 5.312361 2.128185 3.890394 2.201128 1.094902 3.428501 4.691127 2.736571 2.746684 0.000000 3.451396 2.814722 4.142794 5.766274 3.968869 2.162041 2.182012 3.457736 1.093129 4.404167 5.479062 2.807826 4.364075 0.000000 2.905346 5.079606 4.569393 2.986006 2.181305 4.264249 4.517615 3.242712 4.907477 3.254992 1.108057 5.736029 3.439709 5.976416 0.000000 2.814207 4.946588 4.400502 2.727521 2.177302 4.186479 4.567235 3.312666 4.896020 3.088950 1.103722 5.825438 3.560061 5.961434 1.789871 0.000000 3.423722 5.708007 5.494262 4.178046 2.144540 4.626016 4.087937 2.639431 4.876257 4.216876 1.101440 5.037354 2.365108 5.957625 1.778297 1.788159 0.000000 4.831963 5.728968 6.652536 7.223958 4.190268 4.488231 2.175697 2.872316 3.275548 6.203060 5.289018 1.106834 2.802270 3.576389 5.777645 6.153083 5.107565 0.000000 4.838635 5.723249 6.658865 7.215911 4.187952 4.488650 2.174941 2.864009 3.278309 6.214064 5.282638 1.106804 2.780422 3.579831 6.057724 5.904028 5.057337 1.779614 0.000000 4.888774 5.123783 6.299285 7.382700 4.667901 4.085893 2.175870 3.486246 2.664522 6.172514 6.022845 1.102819 3.821075 2.470012 6.628686 6.698225 6.058249 1.786254 1.786408 0.000000 2.863174 4.320616 3.249169 1.018224 3.218488 4.136049 5.511950 4.590166 5.313344 2.097148 2.729386 6.970281 5.190293 6.251915 2.311638 2.491708 3.760092 7.250172 7.388376 7.648481 0.000000 3.336898 3.911901 2.553792 1.020434 4.198357 4.237642 6.161684 5.528678 5.613214 2.026049 4.088716 7.674471 6.308682 6.380124 3.941872 3.612175 5.157536 8.140608 8.099268 8.181609 1.728596 0.000000 C8H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,11,8,9,7,5,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s1;s1s2;;s5s7;s6s7;s1s3s4;s5;s7;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6447343 0.8004115 0.5425882 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= 4278 NPrTT= 22018 LenC2= 4074 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.909496515784 -528.904715296903 0.004781218880 -529.065413327041 -0.160698030138 -529.070182877944 -0.004769550903 -529.131712446857 -0.061529568912 -529.137691722157 -0.005979275301 -529.138391022425 -0.000699300268 -529.138440753251 -0.000049730826 -529.138449464753 -0.000008711502 -529.138407924229 0.000041540524 -529.138407962049 -0.000000037820 -529.138408113719 -0.000000151670 -529.138408174503 -0.000000060783 -529.138408198875 -0.000000024373 -529.138408200533 -0.000000001658 -529.138408200601 -0.000000000068 -529.138408200614 -0.000000000014 -529.138408200612 0.000000000002 -529.138408201 18 5.266618040385e+02 -2.582222327952e+03 8.507967799151e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 4.09D+02 1.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.57D+02 2.37D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 7.82D-01 9.14D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 3.52D-04 1.77D-03. 43 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.40D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.19D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 4.63D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.726 3.332 125.637 0.175 0.736 57.292 330.866 30.805 284.470 0.661 1.961 90.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782S 2018-02-15T06:29:13.000+01:00 -14.07892 -14.02272 -14.00363 -13.99964 -9.99556 -9.97531 -9.96200 -9.93150 -9.92259 -9.91897 -9.91655 -9.90233 -0.97765 -0.86504 -0.85105 -0.76602 -0.73366 -0.71274 -0.65398 -0.64372 -0.59371 -0.56338 -0.54738 -0.50010 -0.47692 -0.45633 -0.44192 -0.42755 -0.41165 -0.40310 -0.38943 -0.38039 -0.37532 -0.36068 -0.33967 -0.32510 -0.31111 -0.29052 -0.25767 -0.24494 -0.22658 -0.19604 -0.17072 -0.06908 -0.03159 0.01476 0.03500 0.07313 0.07810 0.08740 0.09448 0.10950 0.11508 0.12469 0.13523 0.13791 0.14645 0.15383 0.15704 0.17188 0.17910 0.19505 0.21494 0.21902 0.23423 0.23628 0.24706 0.24913 0.26215 0.27487 0.28303 0.29827 0.31026 0.32496 0.33626 0.34581 0.35119 0.35426 0.36428 0.37238 0.39337 0.41480 0.41615 0.42528 0.43313 0.43938 0.45551 0.46693 0.48560 0.49108 0.51318 0.54808 0.55826 0.57803 0.59200 0.59965 0.62464 0.63535 0.67383 0.69405 0.70811 0.71481 0.76438 0.78844 0.80584 0.86609 0.87500 0.88855 0.92800 0.94586 0.96876 1.00387 1.01091 1.02932 1.03160 1.05621 1.07718 1.09735 1.10481 1.12658 1.24911 1.27782 1.28753 1.31686 1.34786 1.40584 1.48008 1.51148 22.30739 22.45190 22.49215 22.55062 22.61013 22.62746 22.68821 22.74046 31.43502 31.46697 31.53402 31.56085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.315214 -0.120613 -0.150325 -0.611871 0.378927 0.180544 0.451983 -0.477681 -0.437912 0.133358 -0.790811 -0.798727 0.230259 0.258661 0.222609 0.264520 0.244309 0.231410 0.231531 0.231564 0.310474 0.333006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.315214 -0.120613 -0.150325 0.031609 0.378927 0.180544 0.451983 -0.247422 -0.179251 0.133358 -0.059373 -0.104222 0.00000 6.54688138e-01 2.58592196e+00 3.07385508e-01 1.64725993e+02 3.33243060e+00 1.25636542e+02 1.74873391e-01 7.35744728e-01 5.72919941e+01 -9.6056 -8.0755 -6.0192 0.0005 0.0005 0.0007 78.7324 112.6545 154.4018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.7108 112.6507 154.3979 175.8046 213.2188 227.7784 242.3872 275.9547 282.0455 342.3625 372.6956 450.7523 499.8187 511.1885 556.0186 562.3763 605.4732 613.9215 649.2763 692.5418 731.7667 819.5889 849.3616 880.4159 940.1638 966.8154 989.6108 1012.4401 1045.8842 1048.1319 1051.7781 1065.8862 1108.6444 1169.2690 1241.1192 1270.0940 1334.3509 1365.0106 1397.5786 1403.4753 1414.7907 1460.2327 1464.7430 1466.5649 1481.3120 1497.9472 1533.0676 1559.0066 1626.4698 1649.7187 2973.3160 2973.7289 3048.5251 3062.0809 3091.6783 3108.2866 3150.0484 3173.8431 3525.2033 3657.4034 3.1639 1.1010 3.0190 1.3121 2.5625 1.2232 3.1496 3.3457 2.3971 3.2619 4.7444 4.1082 4.1143 3.4896 2.7426 1.9579 3.5356 4.0642 8.4631 5.0545 6.3799 6.4108 1.2894 1.3525 2.6369 3.0987 5.1656 1.5695 1.5380 1.8423 1.8888 2.4040 3.6931 2.2038 1.9677 2.1494 4.7252 3.3844 1.2655 1.3620 2.6831 1.3837 1.0510 1.0455 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