Gaussian 09 GINC-KIMIK2026 CBGUSER 000248817 EM64L-G09RevD.01 26-Jan-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 128.091 0 1 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9386.inp" -scrdir="/scratch/" chk=000248817.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 000248817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 2 9 10 10 21 22 10 23 24 6 7 11 12 8 13 14 9 15 16 17 18 19 20 1.3844 1.303 1.3297 1.4291 1.0151 1.0201 1.4216 1.0129 1.0192 1.5349 1.5345 1.1081 1.1072 1.5269 1.1077 1.1079 1.5051 1.1107 1.1112 1.096 1.0962 1.0958 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 2 1 10 10 21 10 10 23 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 1 1 7 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 21 22 22 23 24 24 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 7 20 20 3 4 4 115.3425 116.7971 114.8986 113.6914 110.7579 116.6815 114.4926 111.72 111.3152 109.882 109.8404 109.667 110.2129 105.7747 111.5927 109.9369 109.8697 109.7298 109.695 105.8555 110.9745 110.508 110.066 108.6407 111.0858 105.4184 111.6748 111.622 111.1735 107.3522 107.4041 107.3806 118.0014 126.1733 115.8232 117.0585 128.5023 114.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 1 1 21 21 22 22 23 23 24 24 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 2 9 9 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 7 20 3 4 2 4 2 4 2 3 2 3 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 1 20 1 20 1 20 173.2406 179.7134 -0.8259 168.2239 -14.3544 134.7089 -43.0757 5.6318 -172.1528 150.2568 -32.2644 17.0941 -165.4271 179.8939 57.9041 -58.207 -58.4196 179.5907 63.4796 57.5451 -64.4447 179.4442 -179.6852 -59.0967 56.9324 58.5033 179.0918 -64.8791 -57.5516 63.0368 179.066 -60.2188 59.964 179.8399 61.8903 -177.9269 -58.051 177.7813 -62.0358 57.84 -134.0984 46.3852 104.214 -75.3024 -11.3035 169.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3517 LenP2D= 11917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.18D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00305 0.00310 0.00411 0.00767 0.01312 0.01427 0.01694 0.01823 0.02044 0.02486 0.03120 0.03484 0.03495 0.04104 0.04596 0.04791 0.04823 0.05407 0.05489 0.05562 0.08304 0.08385 0.09314 0.12187 0.12236 0.12897 0.14470 0.15417 0.15995 0.16000 0.16008 0.16038 0.16107 0.16299 0.21854 0.21919 0.21982 0.22933 0.24061 0.25320 0.26298 0.27924 0.29073 0.29559 0.30165 0.32321 0.32540 0.32789 0.32815 0.32836 0.32864 0.32932 0.33865 0.34116 0.34156 0.34814 0.40810 0.42277 0.44447 0.44631 0.45256 0.46456 0.49321 0.67259 0.70598 RFO step: Lambda=-1.94846972D-07. 1 2 3 0.00166928 0.00000239 0.00000000 0.00000283 0.00000218 0.00000218 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 2.70807 2.47607 2.53584 2.62513 1.92167 1.92395 2.61390 1.92017 1.93569 2.92067 2.93491 2.09434 2.09728 2.91739 2.09663 2.09596 2.84888 2.10040 2.09069 2.09095 2.09081 2.08955 2.09062 1.99340 1.92088 2.10788 2.01978 2.07355 2.13025 1.97304 2.10726 1.96582 1.91400 1.90777 1.90485 1.91101 1.85724 1.96966 1.90492 1.90524 1.91312 1.91276 1.85456 1.96633 1.88979 1.92218 1.91057 1.90172 1.87082 1.93728 1.93710 1.94605 1.87780 1.88138 1.88146 2.11391 2.10536 2.06381 2.05654 2.16904 2.05760 3.11171 3.13091 0.00469 3.05149 -0.09544 2.70262 -0.43399 -0.01000 3.13658 2.79991 -0.34702 0.05655 -3.09038 -3.14093 1.01062 -1.00952 -1.01598 3.13557 1.11542 1.01388 -1.11776 -3.13790 -3.09755 -0.98196 1.05849 1.05552 -3.11208 -1.07163 -0.97100 1.14459 -3.09814 -1.04410 1.04332 3.14119 1.08293 -3.11284 -1.01497 3.11191 -1.08386 1.01402 -2.11388 1.01270 2.06560 -1.09100 0.02480 -3.13180 -0.00007 0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00006 -0.00006 0.00001 0.00002 -0.00001 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00024 0.00005 0.00005 0.00010 0.00006 0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00006 0.00000 0.00000 -0.00008 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00009 0.00019 0.00040 -0.00033 -0.00017 -0.00009 -0.00023 -0.00030 0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 -0.00005 -0.00002 0.00001 -0.00002 0.00012 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00005 0.00019 -0.00038 0.00019 0.00013 -0.00001 -0.00012 0.00068 0.00032 0.00046 0.00007 0.00052 -0.00142 -0.00184 0.00001 -0.00041 -0.00104 -0.00058 -0.00003 0.00042 -0.00005 -0.00003 -0.00007 -0.00005 -0.00002 -0.00007 0.00002 0.00005 0.00000 -0.00016 -0.00020 -0.00010 -0.00017 -0.00021 -0.00010 -0.00021 -0.00025 -0.00014 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00034 0.00020 0.00042 0.00028 0.00028 0.00014 -0.00061 0.00003 -0.00003 -0.00001 0.00005 0.00005 0.00007 0.00000 0.00012 0.00000 0.00015 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 -0.00026 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00012 -0.00031 -0.00074 -0.00030 -0.00023 -0.00025 -0.00032 0.00028 -0.00008 0.00002 0.00004 -0.00004 -0.00004 0.00010 -0.00008 0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00009 -0.00009 -0.00008 0.00005 0.00003 0.00020 -0.00004 -0.00002 -0.00007 0.00003 0.00005 0.00006 0.00003 -0.00038 0.00036 0.00005 -0.00010 0.00006 -0.00138 -0.00001 -0.00072 -0.00230 -0.00042 -0.00242 -0.00418 0.00076 -0.00100 -0.00279 -0.00091 -0.00210 -0.00022 0.00003 0.00010 -0.00002 -0.00005 0.00001 -0.00010 0.00011 0.00017 0.00006 0.00009 0.00003 0.00018 0.00015 0.00009 0.00023 0.00007 0.00001 0.00015 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 0.00003 0.00002 0.00004 0.00186 0.00255 0.00201 0.00269 0.00172 0.00240 -0.00086 0.00008 0.00002 0.00009 0.00011 0.00010 0.00005 -0.00002 0.00015 0.00003 0.00020 -0.00003 -0.00002 0.00012 -0.00001 -0.00001 -0.00034 -0.00009 -0.00002 0.00003 0.00002 0.00000 0.00017 0.00007 0.00008 -0.00107 -0.00047 -0.00031 -0.00047 -0.00061 0.00038 -0.00008 0.00002 0.00003 -0.00003 -0.00010 0.00017 -0.00008 0.00003 0.00000 -0.00004 -0.00001 0.00012 -0.00013 -0.00014 -0.00010 0.00006 0.00001 0.00032 -0.00007 -0.00005 -0.00010 0.00004 0.00008 0.00011 0.00023 -0.00077 0.00055 0.00018 -0.00011 -0.00006 -0.00070 0.00031 -0.00025 -0.00224 0.00010 -0.00384 -0.00603 0.00077 -0.00141 -0.00383 -0.00150 -0.00213 0.00021 -0.00002 0.00007 -0.00009 -0.00010 -0.00001 -0.00017 0.00013 0.00022 0.00006 -0.00007 -0.00017 0.00008 -0.00002 -0.00012 0.00013 -0.00015 -0.00025 0.00001 -0.00001 -0.00004 0.00000 -0.00006 -0.00008 -0.00004 0.00005 0.00003 0.00007 0.00221 0.00275 0.00242 0.00297 0.00200 0.00254 2.70721 2.47615 2.53586 2.62522 1.92178 1.92406 2.61395 1.92016 1.93584 2.92070 2.93511 2.09431 2.09726 2.91750 2.09662 2.09594 2.84854 2.10031 2.09067 2.09098 2.09083 2.08955 2.09079 1.99347 1.92097 2.10682 2.01931 2.07323 2.12978 1.97244 2.10765 1.96575 1.91402 1.90780 1.90481 1.91091 1.85741 1.96958 1.90496 1.90524 1.91307 1.91275 1.85468 1.96620 1.88965 1.92208 1.91063 1.90173 1.87114 1.93721 1.93705 1.94595 1.87785 1.88146 1.88157 2.11414 2.10459 2.06437 2.05672 2.16893 2.05754 3.11100 3.13123 0.00444 3.04925 -0.09534 2.69878 -0.44001 -0.00923 3.13517 2.79608 -0.34851 0.05442 -3.09017 -3.14095 1.01069 -1.00961 -1.01608 3.13555 1.11525 1.01401 -1.11754 -3.13784 -3.09762 -0.98213 1.05858 1.05550 -3.11220 -1.07150 -0.97114 1.14435 -3.09814 -1.04411 1.04328 3.14120 1.08287 -3.11293 -1.01501 3.11197 -1.08383 1.01409 -2.11167 1.01545 2.06802 -1.08804 0.02680 -3.12926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000023 0.008130 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.352505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 2 9 10 10 21 22 10 23 24 6 7 11 12 8 13 14 9 15 16 17 18 19 20 1.433 1.3103 1.3419 1.3892 1.0169 1.0181 1.3832 1.0161 1.0243 1.5456 1.5531 1.1083 1.1098 1.5438 1.1095 1.1091 1.5076 1.1115 1.1063 1.1065 1.1064 1.1057 1.1063 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 10 10 21 10 10 23 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 1 1 7 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 21 22 22 23 24 24 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 7 20 20 3 4 4 114.2132 110.0584 120.7728 115.7249 118.8054 122.0542 113.0469 120.7372 112.6332 109.6639 109.3071 109.1397 109.4925 106.412 112.8535 109.144 109.1621 109.6134 109.593 106.2587 112.6624 108.2768 110.133 109.4674 108.9606 107.1901 110.9979 110.9875 111.5006 107.5902 107.7949 107.7996 121.1183 120.6282 118.2478 117.8308 124.2767 117.8918 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 2 2 1 1 21 21 22 22 23 23 24 24 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 2 9 9 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 7 20 3 4 2 4 2 4 2 3 2 3 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 1 20 1 20 1 178.2878 179.3882 0.2688 174.8375 -5.4682 154.8485 -24.8657 -0.5731 179.7127 160.4232 -19.8827 3.2401 -177.0657 -179.9618 57.9045 -57.8412 -58.2115 179.6548 63.9091 58.0909 -64.0428 -179.7885 -177.4763 -56.2619 60.6473 60.4767 -178.3089 -61.3997 -55.634 65.5804 -177.5104 -59.8223 59.7777 179.9771 62.0471 -178.3528 -58.1534 178.2996 -62.1004 58.099 -121.1161 58.0237 118.3502 -62.51 1.4211 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 128.091 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384404 0.000000 3.606444 2.353580 0.000000 2.856581 2.478439 2.396158 0.000000 3.574759 4.666993 6.961787 6.351346 0.000000 4.834536 6.051293 8.345715 7.463171 1.534881 0.000000 2.409284 3.664469 5.986948 5.084275 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0.03097 0.00460 -0.02392 -0.04015 -0.01539 -0.06900 -0.00570 -0.10200 -0.33648 -0.81197 0.92116 -0.47886 0.14830 -1.02364 0.35964 0.60388 0.55864 0.26247 -0.22110 -0.07256 -0.09245 -0.37246 -0.15581 -0.05478 -0.33263 -0.24766 -0.14009 -0.28074 0.06210 0.20145 0.22688 0.29483 0.16680 0.45390 0.16380 0.68661 0.13607 0.47142 0.43703 0.05064 -0.02398 -0.19912 0.00180 -0.10381 -0.24058 0.07961 -0.19833 0.24922 0.03231 -0.25875 -0.05446 -0.13834 0.55720 0.42683 0.39188 -0.56901 -0.28316 0.30320 -0.77254 -0.82315 -0.62865 0.40425 -0.70730 -0.21937 -0.69593 0.75148 0.55228 1.43431 0.08466 0.43233 0.12118 -0.31826 -0.12286 0.07833 -0.02886 -0.08502 -0.09481 -0.02440 -0.04656 -0.00904 0.19600 0.32434 -0.49858 -0.20269 -0.08590 -0.09002 -0.03713 -0.00637 -0.00563 -0.00173 0.00222 0.00561 -0.04193 -0.01312 -0.01089 -0.01007 0.00010 -0.00011 0.00005 0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00002 0.00001 0.03559 -0.05257 0.10559 0.02629 -0.01506 -0.01447 -0.03877 -0.10563 0.05578 -0.07483 0.11838 -0.06389 -0.00270 -0.14516 -0.14292 0.00408 -0.01452 0.00482 -0.00504 -0.00485 -0.00026 -0.00237 -0.00347 -0.01258 0.00109 0.01808 0.02050 -0.01787 -0.00401 -0.02014 -0.03318 -0.08808 0.00677 -0.00526 -0.01708 0.09564 -0.03243 -0.05749 -0.08481 -0.01053 -0.01587 0.00075 -0.02738 -0.06900 -0.04287 -0.00981 -0.02152 -0.03832 -0.00141 -0.04027 0.00885 -0.00897 0.02782 0.03504 0.00359 0.00703 0.02356 0.06333 -0.01103 0.01302 0.02403 0.08096 -0.00919 -0.02338 0.03871 -0.11897 -0.02363 -0.03117 -0.15386 0.06764 0.04282 -0.08862 0.00238 -0.03564 -0.07344 0.07934 0.03442 0.05536 -0.05650 -0.18685 -0.05440 -0.06804 0.19107 0.23169 -0.17185 -0.05633 0.02303 -0.04794 0.05899 -0.25520 0.32673 -0.32084 0.28061 -1.03125 0.21482 0.20387 -0.00794 -0.06663 -0.11583 -0.17622 -0.08584 -0.05977 -0.33026 -0.31039 0.22971 0.32229 0.23158 0.15243 0.00257 -0.00032 0.00118 0.00115 0.00085 0.00054 -0.00263 -0.01013 -0.00288 -0.00618 0.00110 0.00020 -0.00068 0.00028 0.00038 -0.00013 0.00003 0.00005 -0.00008 0.00002 -0.00542 -0.00214 0.00442 -0.00563 0.00439 0.00228 -0.01484 -0.05213 0.02413 -0.03127 0.05436 -0.02145 -0.00930 -0.10124 -0.10123 0.00795 -0.02063 0.00026 -0.01310 0.00841 0.00132 -0.00889 0.00067 0.01615 -0.00144 0.00371 -0.02313 0.02091 -0.13435 -0.01546 -0.13203 -0.61853 0.30209 -0.10208 -0.14073 0.98802 -0.26364 -0.83823 -0.98333 -0.12881 -0.13795 -0.01155 -0.14621 -0.58286 -0.46282 -0.01786 -0.28904 -0.08981 -0.10797 0.17942 0.14653 0.32137 -0.00499 0.02823 0.37535 0.44317 0.02284 0.33055 0.31854 0.43475 0.46361 0.29648 -0.13868 -0.02400 0.08510 -0.07118 -0.19754 -0.01791 -0.38306 0.04004 0.33956 -0.43703 0.04684 -0.09777 -0.46637 0.79200 0.04735 0.49848 -0.01275 -0.42593 0.21750 1.07322 1.16193 -0.16968 0.00791 0.02623 0.05075 0.10783 0.15368 0.97857 -0.55102 1.01125 -0.41861 1.61660 -0.47710 -0.28415 -0.00686 0.02039 0.09896 0.17494 0.07160 0.01357 0.14641 0.20782 -0.37784 -0.27414 -0.18878 0.25914 -0.01730 0.00004 -0.00001 -0.00261 -0.00095 0.00348 -0.04600 -0.02802 0.00816 -0.03203 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15986 0.83023 0.89942 0.75291 0.89004 1.14081 0.85700 -0.02822 0.28625 0.28643 1.15975 0.83034 0.88713 0.74550 0.85899 1.08791 0.97155 -0.03314 0.29161 0.33153 1.15927 0.83114 0.83755 0.75898 0.95178 1.01916 1.12949 0.17149 0.28638 0.45375 1.15922 0.83122 0.83432 0.74498 1.02062 0.94323 1.14930 0.25121 0.19009 0.47212 1.17430 0.81426 0.72680 0.60085 0.86284 0.89757 0.89849 0.04933 0.16073 0.17196 1.17429 0.81429 0.72593 0.59582 0.86218 0.89940 0.89896 0.05305 0.16694 0.15209 1.17426 0.81420 0.72766 0.61882 0.87240 0.91055 0.89739 0.07585 0.16500 0.16550 1.17423 0.81434 0.72636 0.67351 0.89712 0.91526 0.90675 0.17739 0.21788 0.20246 1.17446 0.81413 0.77445 0.46931 0.88206 0.93084 0.74929 0.05109 0.20026 0.20453 1.17453 0.81455 0.79165 0.21073 0.87999 0.82356 0.78646 0.04912 0.12636 0.17572 0.51306 0.27975 0.51476 0.29569 0.51461 0.29163 0.51461 0.28779 0.50935 0.28977 0.50883 0.27394 0.51494 0.27223 0.51478 0.27069 0.51555 0.26634 0.51279 0.26388 0.50196 0.20674 0.49321 0.19406 0.50027 0.19714 0.48941 0.18094 -1.4641 -0.7507 -0.2547 1.6649 -43.8544 -55.8991 -65.6692 2.2794 -0.9400 -0.5347 11.2865 -0.7582 -10.5283 2.2794 -0.9400 -0.5347 -131.2670 -1.9419 -11.0197 -30.0890 1.7986 -5.8725 6.3107 4.8393 -0.1787 -0.1390 -3408.5982 -205.7089 -172.2106 -94.3336 -25.5546 -17.1400 -21.8049 -8.6570 -27.4057 -595.5421 -746.3510 -72.8101 -15.5642 -24.2098 -28.9203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433049 0.000000 3.574251 2.339031 0.000000 2.622983 2.409304 2.375043 0.000000 3.566464 4.692119 6.941851 5.997964 0.000000 4.880969 6.123426 8.364233 7.179317 1.545552 0.000000 2.455873 3.730208 6.007102 4.889111 1.553087 2.578427 0.000000 6.093168 7.226358 9.417045 8.378764 2.573996 1.543814 3.959839 0.000000 1.310280 2.304490 4.633936 3.931176 2.547370 3.921925 1.507565 5.120901 0.000000 2.274523 1.341910 1.389159 1.383217 5.750754 7.110369 4.730291 8.237844 3.454920 0.000000 3.532342 4.578776 6.664909 5.735759 1.108280 2.183988 2.183819 2.808822 2.798695 5.520713 0.000000 3.957611 4.843267 7.109684 6.514365 1.109833 2.180534 2.189550 2.802899 2.767347 6.041239 1.776252 0.000000 5.250595 6.482698 8.784214 7.620868 2.178161 1.109487 2.800400 2.182712 4.190630 7.523818 3.095894 2.533055 0.000000 4.943827 6.293445 8.434612 6.973613 2.178134 1.109132 2.800046 2.182183 4.216336 7.118979 2.536757 3.093888 1.774877 0.000000 3.162542 4.335095 6.618288 5.547624 2.174901 2.776448 1.111484 4.220386 2.150588 5.368747 3.090244 2.541148 2.537383 3.090443 0.000000 2.545457 3.968163 6.066024 4.545944 2.195204 2.838206 1.106344 4.272641 2.140234 4.705598 2.532078 3.107166 3.164197 2.606781 1.785005 0.000000 6.370475 7.368222 9.584540 8.794811 2.840921 2.198152 4.285460 1.106481 5.274741 8.485066 3.170752 2.616789 2.548715 3.108571 4.451413 4.836117 0.000000 6.117759 7.200404 9.262326 8.236009 2.840382 2.197967 4.284628 1.106411 5.294557 8.125177 2.623351 3.165313 3.108927 2.548380 4.789744 4.488522 1.785604 0.000000 7.010438 8.208229 10.406991 9.238353 3.537858 2.203937 4.776803 1.105741 6.057342 9.187904 3.825305 3.819441 2.530891 2.530057 4.901195 4.964741 1.787395 1.787392 0.000000 2.101850 2.487121 4.758330 4.589964 2.905010 4.341089 2.252864 5.371118 1.106309 3.808503 3.222691 2.677958 4.518840 4.865723 2.621593 3.130333 5.294613 5.594589 6.358152 0.000000 4.363916 3.237231 1.016906 2.618299 7.828154 9.207388 6.814785 10.306145 5.495593 2.099852 7.555708 8.051599 9.611460 9.206620 7.390029 6.775618 10.519476 10.147751 11.271072 5.684835 0.000000 3.875022 2.472312 1.018112 3.274088 7.020223 8.506424 6.186081 9.487178 4.721735 2.047948 6.775427 7.028391 8.897770 8.705386 6.755294 6.418947 9.537341 9.356113 10.516367 4.606866 1.751675 0.000000 3.596259 3.308126 2.622477 1.016112 6.859974 8.003354 5.814071 9.159351 4.906117 2.106569 6.505534 7.415285 8.499316 7.724996 6.507824 5.388267 9.620625 8.938861 10.002297 5.563742 2.543346 3.621207 0.000000 2.166391 2.546069 3.260695 1.024325 5.274067 6.342182 4.127594 7.588656 3.414612 2.017893 5.058085 5.906720 6.777325 6.058515 4.795456 3.643867 8.078183 7.480861 8.394804 4.259453 3.616550 4.056353 1.773603 0.000000 4.7124457 0.3515103 0.3446238 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= 124 124 124 124 124 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3527 LenP2D= 11955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.05D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -455.154483188657 -455.212889736946 -0.058406548290 -455.378189621447 -0.165299884501 -455.377144734628 0.001044886819 -455.401254556273 -0.024109821645 -455.402026057764 -0.000771501490 -455.402036515222 -0.000010457459 -455.402040156802 -0.000003641580 -455.402094032082 -0.000053875280 -455.402093711307 0.000000320775 -455.402094173362 -0.000000462054 -455.402094175373 -0.000000002012 -455.402094181487 -0.000000006113 -455.402094181844 -0.000000000357 -455.402094181888 -0.000000000044 -455.402094181893 -0.000000000005 -455.402094182 16 4.533293504812e+02 -2.054215241786e+03 6.487971840529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76008710e-01 -2.95339291e-01 -1.00200363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000608621 -0.017305086 -0.004463066 -0.022725032 0.016790495 0.009990398 0.012797333 -0.004921193 -0.013160142 0.011673529 0.013450700 0.011557107 0.002414515 -0.001612644 -0.001334710 0.000922770 -0.000179745 0.000015420 -0.002566760 -0.001269152 -0.001642364 0.005840118 -0.001844281 0.000246575 0.011459438 -0.013035264 -0.005245820 -0.011828172 -0.001977448 0.000276038 -0.000137475 -0.001214584 0.000108121 0.000841503 0.001521719 -0.001225670 -0.000745564 0.000910980 -0.001127848 -0.001186796 -0.000452266 0.000566409 0.003520807 0.001973438 -0.000355399 -0.003353904 0.004048933 0.001008316 0.000231099 0.006631074 -0.001603784 -0.002098100 -0.001078339 0.006201601 0.006345139 -0.002816959 -0.000911753 -0.007531149 0.004604844 0.001614893 -0.009393519 -0.006982684 -0.002600275 0.007494976 0.001289817 0.004987176 -0.010762635 -0.000389596 0.003875654 0.008179257 0.003857240 -0.006776875 0.022725032 0.006793703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.413602233408 -455.413629918694 -0.000027685286 -455.413629470233 0.000000448461 -455.413593394203 0.000036076029 -455.413593392434 0.000000001770 -455.413593442402 -0.000000049968 -455.413593462844 -0.000000020443 -455.413593465783 -0.000000002939 -455.413593465974 -0.000000000191 -455.413593465999 -0.000000000025 -455.413593466003 -0.000000000004 -455.413593466 11 4.531784629335e+02 -2.056467381982e+03 6.501151343301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -14.010392 -14.003313 -13.998921 -13.972890 -9.993436 -9.907729 -9.886186 -9.885111 -9.884236 -9.876125 -0.905674 -0.845181 -0.796361 -0.734351 -0.704981 -0.650430 -0.578544 -0.545547 -0.512223 -0.504432 -0.486422 -0.466455 -0.429509 -0.415830 -0.402328 -0.373539 -0.361591 -0.354027 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3.723113 57.402208 57.414795 57.411419 57.401668 57.382179 57.372556 80.075175 80.073327 80.081907 80.055821 4.531784629335D+02 PT729.400S 2018-01-26T21:34:55.000+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 23 24 N N N N C C C C C C H H H H H H H H H H H H H H -0.074723 -0.131177 -0.598981 -0.596300 -0.357134 -0.342934 -0.421634 -0.705304 -0.250428 0.167321 0.207190 0.189553 0.193763 0.197607 0.200888 0.217228 0.212829 0.214530 0.218114 0.223327 0.291304 0.312727 0.302587 0.329647 0.00000 -9.90773 -9.88619 -9.88511 -9.88424 -9.87613 -0.90567 -0.84518 -0.79636 -0.73435 -0.70498 -0.65043 -0.57854 -0.54555 -0.51222 -0.50443 -0.48642 -0.46646 -0.42951 -0.41583 -0.40233 -0.37354 -0.36159 -0.35403 -0.35030 -0.32182 -0.30465 -0.29124 -0.28163 -0.27241 -0.26968 -0.26481 -0.22052 -0.16652 -0.16306 -0.02863 0.03795 0.05412 0.08656 0.09528 0.10314 0.11582 0.12545 0.13710 0.14810 0.15020 0.16355 0.16848 0.16998 0.18014 0.18847 0.19341 0.20009 0.20796 0.21504 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15991 0.83021 0.90006 0.76648 0.89247 1.11847 0.85306 -0.00024 0.28774 0.30077 1.15988 0.83022 0.89359 0.78100 0.83614 1.05822 0.98180 0.00314 0.28567 0.33973 1.15908 0.83138 0.82236 0.72329 0.95078 0.99539 1.20506 0.16512 0.23386 0.53803 1.15906 0.83140 0.82224 0.71793 1.03754 0.94344 1.17428 0.27389 0.17117 0.49259 1.17433 0.81427 0.72716 0.60667 0.85455 0.90205 0.88882 0.04983 0.17296 0.16191 1.17431 0.81430 0.72560 0.60286 0.85620 0.90288 0.89011 0.05817 0.17487 0.14109 1.17427 0.81421 0.72705 0.62826 0.86905 0.91504 0.89063 0.07922 0.16381 0.15647 1.17426 0.81437 0.72493 0.68471 0.89182 0.91233 0.89487 0.18129 0.22304 0.19142 1.17446 0.81415 0.77228 0.47185 0.87955 0.92848 0.75239 0.04521 0.19611 0.20630 1.17449 0.81457 0.79553 0.15291 0.87732 0.84353 0.79309 0.02853 0.10635 0.17116 0.51307 0.27998 0.51332 0.29699 0.51391 0.29414 0.51407 0.28982 0.50905 0.29761 0.51086 0.27900 0.51080 0.27939 0.51075 0.27804 0.51132 0.27393 0.51079 0.26648 0.49454 0.20208 0.48798 0.18440 0.49474 0.20630 0.47429 0.17388 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 23 24 N N N N C C C C C C H H H H H H H H H H H H H H -0.108922 -0.169409 -0.624348 -0.623536 -0.352558 -0.340395 -0.418010 -0.693039 -0.240782 0.242534 0.206952 0.189692 0.191949 0.196104 0.193340 0.210139 0.209807 0.211212 0.214751 0.222732 0.303376 0.327621 0.298960 0.351831 0.00000 -8.44932791e-01 -5.37608065e-01 1.64815504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1476 -1.3665 0.4189 2.5797 -38.2843 -57.2753 -65.0057 4.3555 -4.0788 -1.2586 15.2375 -3.7536 -11.4839 4.3555 -4.0788 -1.2586 -166.4328 -4.4491 -7.3268 -25.9297 -8.1077 9.5952 0.8636 1.3810 2.5315 1.6012 -3101.6917 -214.6531 -188.2346 -7.7232 -95.5383 8.2775 -6.5441 -2.8163 -8.3385 -594.9661 -712.5155 -75.7761 -15.1457 -25.2190 -7.0444 0 -455.4135935 4.13E-9 4.469E-5 11.3286918,-2.790676,-8.5380159,3.2381803,-3.032492,-0.9357433 C01 [X(C6H14N4)] -0.8449328 -0.5376081 0.1648155 @ -0.000089436 0.000001545 0.000050420 0.000121654 0.000056088 -0.000006842 0.000041954 0.000008448 0.000081444 -0.000060468 -0.000107331 0.000058893 0.000027338 0.000025168 0.000055337 -0.000017070 -0.000022664 -0.000033257 -0.000104170 -0.000010404 -0.000049803 0.000028811 0.000011920 0.000029540 0.000151884 -0.000025439 -0.000001688 -0.000115083 -0.000035641 -0.000106940 0.000002383 -0.000002288 -0.000009344 -0.000005060 -0.000004845 -0.000009428 0.000000645 0.000002100 0.000007591 0.000000894 0.000003870 0.000008302 0.000013854 0.000011012 0.000020957 -0.000002037 0.000000689 0.000006107 -0.000006291 -0.000002172 -0.000003870 -0.000004798 0.000006007 -0.000004619 -0.000010027 0.000001543 -0.000002202 -0.000058530 0.000011917 -0.000021431 0.000025864 -0.000008406 -0.000053513 0.000005739 -0.000002560 -0.000001517 0.000001202 0.000037216 0.000022325 0.000050749 0.000044226 -0.000036459 128.091 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000248817 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9931.inp" -scrdir="/scratch/" chk=000248817-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 000248817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000164 0.000054 0.051016 0.015500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.539616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.7602075084 128 296 128 39 39 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 24 24 24 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 0 0 128.091 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433049 0.000000 3.574251 2.339030 0.000000 2.622983 2.409304 2.375042 0.000000 3.566464 4.692119 6.941851 5.997964 0.000000 4.880968 6.123426 8.364232 7.179317 1.545552 0.000000 2.455873 3.730207 6.007101 4.889110 1.553087 2.578427 0.000000 6.093168 7.226358 9.417045 8.378764 2.573996 1.543814 3.959840 0.000000 1.310280 2.304490 4.633936 3.931175 2.547371 3.921925 1.507565 5.120902 0.000000 2.274523 1.341910 1.389159 1.383217 5.750754 7.110368 4.730290 8.237844 3.454919 0.000000 3.532341 4.578775 6.664908 5.735758 1.108279 2.183988 2.183819 2.808823 2.798695 5.520712 0.000000 3.957611 4.843267 7.109684 6.514365 1.109834 2.180533 2.189550 2.802899 2.767348 6.041239 1.776252 0.000000 5.250594 6.482698 8.784214 7.620868 2.178161 1.109488 2.800400 2.182712 4.190630 7.523818 3.095894 2.533055 0.000000 4.943826 6.293445 8.434612 6.973612 2.178133 1.109132 2.800047 2.182184 4.216336 7.118978 2.536757 3.093888 1.774877 0.000000 3.162542 4.335095 6.618288 5.547624 2.174901 2.776448 1.111483 4.220386 2.150588 5.368747 3.090244 2.541148 2.537382 3.090443 0.000000 2.545457 3.968163 6.066024 4.545944 2.195204 2.838205 1.106345 4.272642 2.140235 4.705599 2.532078 3.107167 3.164197 2.606781 1.785005 0.000000 6.370474 7.368222 9.584539 8.794811 2.840920 2.198152 4.285459 1.106480 5.274741 8.485065 3.170752 2.616788 2.548715 3.108570 4.451412 4.836116 0.000000 6.117759 7.200404 9.262326 8.236009 2.840382 2.197967 4.284628 1.106411 5.294557 8.125176 2.623352 3.165313 3.108927 2.548380 4.789743 4.488521 1.785603 0.000000 7.010437 8.208228 10.406990 9.238353 3.537858 2.203937 4.776803 1.105740 6.057342 9.187903 3.825305 3.819441 2.530891 2.530057 4.901195 4.964741 1.787394 1.787392 0.000000 2.101850 2.487121 4.758330 4.589964 2.905011 4.341090 2.252865 5.371119 1.106310 3.808502 3.222691 2.677959 4.518841 4.865724 2.621594 3.130334 5.294614 5.594589 6.358152 0.000000 4.363916 3.237230 1.016906 2.618299 7.828153 9.207387 6.814785 10.306145 5.495593 2.099852 7.555707 8.051598 9.611459 9.206620 7.390029 6.775618 10.519475 10.147751 11.271071 5.684834 0.000000 3.875023 2.472313 1.018113 3.274089 7.020224 8.506424 6.186082 9.487179 4.721735 2.047949 6.775427 7.028392 8.897770 8.705386 6.755295 6.418948 9.537341 9.356114 10.516367 4.606866 1.751674 0.000000 3.596259 3.308125 2.622477 1.016112 6.859974 8.003353 5.814071 9.159352 4.906117 2.106569 6.505534 7.415285 8.499316 7.724996 6.507824 5.388267 9.620624 8.938861 10.002297 5.563741 2.543346 3.621208 0.000000 2.166391 2.546069 3.260695 1.024325 5.274068 6.342182 4.127594 7.588657 3.414612 2.017893 5.058085 5.906720 6.777325 6.058515 4.795457 3.643867 8.078182 7.480861 8.394804 4.259453 3.616550 4.056354 1.773602 0.000000 C6H14N4 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 0 0 128.091 AuxInfo=1/0/N:8,6,5,7,9,10,3,4,1,2/E:(7,8)/CRV:5.3,6.3,9.2,10.2/rA:24N2N2NNCCCCC3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.7124455 0.3515103 0.3446239 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= 3916 NPrTT= 19558 LenC2= 3527 LenP2D= 11955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.05D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -455.177073301011 -455.236779097398 -0.059705796387 -455.389820369428 -0.153041272031 -455.393212335853 -0.003391966424 -455.412926709538 -0.019714373685 -455.413542130898 -0.000615421360 -455.413570697008 -0.000028566110 -455.413580567905 -0.000009870898 -455.413608188130 -0.000027620225 -455.413608157050 0.000000031081 -455.413608284063 -0.000000127014 -455.413608290265 -0.000000006202 -455.413608298995 -0.000000008730 -455.413608299394 -0.000000000398 -455.413608299419 -0.000000000026 -455.413608299424 -0.000000000004 -455.413608299 16 4.531784294281e+02 -2.056467331903e+03 6.501150866667e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165264. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 3.22D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 7.60D+01 1.50D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 3.36D-01 8.38D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 1.01D-04 1.19D-03. 33 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 4.80D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 4.02D-13 7.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.824 -6.972 85.984 14.273 -1.472 66.883 269.570 -28.015 152.886 40.681 -8.122 107.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.300S 2018-01-26T21:37:35.000+01:00 -14.01040 -14.00331 -13.99892 -13.97289 -9.99344 -9.90773 -9.88619 -9.88511 -9.88424 -9.87613 -0.90567 -0.84518 -0.79636 -0.73435 -0.70498 -0.65043 -0.57854 -0.54555 -0.51222 -0.50443 -0.48642 -0.46646 -0.42951 -0.41583 -0.40233 -0.37354 -0.36159 -0.35403 -0.35030 -0.32182 -0.30465 -0.29124 -0.28163 -0.27241 -0.26968 -0.26482 -0.22052 -0.16652 -0.16306 -0.02863 0.03795 0.05412 0.08656 0.09528 0.10314 0.11582 0.12544 0.13710 0.14810 0.15020 0.16355 0.16848 0.16997 0.18014 0.18847 0.19341 0.20009 0.20796 0.21504 0.24515 0.24890 0.25662 0.28054 0.28876 0.29569 0.30641 0.31421 0.32154 0.33443 0.35453 0.35529 0.38726 0.38973 0.39937 0.42158 0.43069 0.43605 0.45474 0.45876 0.47106 0.47526 0.49207 0.49446 0.52288 0.53676 0.55801 0.57866 0.62112 0.65253 0.67781 0.69554 0.70335 0.76600 0.77224 0.83526 0.87075 0.90607 0.92525 0.94655 0.95997 0.99000 0.99265 1.01370 1.04222 1.05146 1.08205 1.08923 1.10602 1.12992 1.14596 1.16235 1.19605 1.27318 1.29989 1.39601 1.42544 1.44878 1.49641 22.37715 22.46744 22.56950 22.62200 22.66541 22.67892 31.42626 31.48360 31.51309 31.54972 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 23 24 N N N N C C C C C C H H H H H H H H H H H H H H -0.108926 -0.169395 -0.624309 -0.623560 -0.352569 -0.340400 -0.418074 -0.693078 -0.240763 0.242487 0.206967 0.189703 0.191960 0.196108 0.193363 0.210163 0.209816 0.211224 0.214756 0.222733 0.303381 0.327628 0.298957 0.351831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.108926 -0.169395 0.006700 0.027227 0.044101 0.047667 -0.014548 -0.057282 -0.018030 0.242487 0.00000 -8.50982096e-01 5.06045788e-01 -2.22791445e-01 1.70823971e+02 -6.97220968e+00 8.59840578e+01 1.42732767e+01 -1.47194279e+00 6.68826235e+01 -0.0004 0.0005 0.0007 2.7776 6.2829 13.8490 31.8824 63.1408 69.6707 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 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|A|A|A|A|A|A 31.7052 63.1398 69.4618 110.8379 136.4921 157.3535 193.4403 231.9856 251.6112 286.1546 320.1929 362.2482 401.9000 421.8455 452.9909 533.1335 549.3401 601.8833 640.3856 726.4114 729.8787 786.4540 883.6598 889.6226 911.9914 939.8846 993.7478 1007.2756 1043.6275 1055.5500 1069.8479 1104.1246 1121.9277 1162.5182 1210.6726 1245.7026 1272.0903 1288.1093 1307.1542 1335.2817 1349.8347 1389.3912 1450.7520 1466.7457 1475.8390 1477.6626 1486.1034 1487.0088 1536.1503 1592.6216 1608.2735 1633.2577 2951.0352 2961.9865 2970.8655 2972.1859 3002.9508 3013.0795 3027.0388 3050.7857 3069.6330 3070.3466 3476.1154 3544.2380 3664.1792 3692.9878 3.5929 3.8830 1.7459 2.4991 4.5357 2.5962 2.5726 1.1250 1.8550 2.1067 2.4411 2.9220 1.5449 2.0104 2.6762 1.2337 3.0715 3.4252 2.5122 1.6112 1.0975 1.2320 1.5680 1.9614 3.1503 1.3788 2.3302 3.2762 1.5009 1.9683 2.4940 2.0155 2.3398 2.1138 1.4445 1.3000 1.1805 1.0731 1.3203 1.5665 1.6046 1.2155 1.0891 1.0704 1.0698 1.0423 2.6756 1.0938 2.1796 1.7113 2.7254 2.1042 1.0640 1.0586 1.0605 1.0369 1.0976 1.0874 1.0993 1.1001 1.1006 1.0994 1.0484 1.0449 1.0987 1.1034 0.0021 0.0091 0.0050 0.0181 0.0498 0.0379 0.0567 0.0357 0.0692 0.1016 0.1475 0.2259 0.1470 0.2108 0.3236 0.2066 0.5461 0.7311 0.6070 0.5009 0.3445 0.4490 0.7214 0.9146 1.5438 0.7176 1.3558 1.9585 0.9631 1.2921 1.6818 1.4476 1.7353 1.6831 1.2475 1.1885 1.1255 1.0490 1.3291 1.6456 1.7225 1.3825 1.3506 1.3567 1.3728 1.3408 3.4815 1.4250 3.0304 2.5574 4.1534 3.3071 5.4595 5.4723 5.5145 5.3968 5.8315 5.8164 5.9345 6.0324 6.1103 6.1066 7.4638 7.7335 8.6909 8.8661 1.9112 1.1172 0.1467 2.9598 11.6181 5.2848 6.9523 0.6141 62.1226 49.7094 48.5924 25.7598 155.1569 85.5297 32.0191 168.6002 8.2852 1.4816 33.6095 154.0818 18.7058 0.0786 10.7023 15.9320 31.2041 19.6580 0.6063 4.4752 7.7869 10.5968 2.0421 7.1547 51.1507 1.7976 2.1473 0.8569 1.5680 0.8251 3.7295 10.3186 0.7202 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