Gaussian 09 GINC-KIMIK2065 CBGUSER 000262718 EM64L-G09RevD.01 7-Mar-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 124.1173 0 1 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13821.inp" -scrdir="/scratch/" chk=000262718.chk nprocshared=4 mem=3GB #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 000262718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 6 6 6 7 8 8 8 4 7 5 7 5 9 10 6 11 12 13 8 14 15 16 1.8123 1.8034 1.2078 1.1986 1.5079 1.1086 1.1087 1.4994 1.1018 1.0981 1.0981 1.4838 1.1026 1.1026 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 9 2 2 4 5 5 5 11 11 12 1 1 3 7 7 7 14 14 15 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 5 9 10 9 10 10 4 6 6 11 12 13 12 13 13 3 8 8 14 15 16 15 16 16 101.2762 104.9531 111.0038 111.0081 112.4171 112.4433 105.1589 121.2056 123.3818 115.4125 110.9914 112.084 112.0539 107.1054 107.0897 107.2292 121.1473 110.9024 127.9503 112.2427 112.2648 111.2269 106.5327 107.1194 107.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 1 1 9 9 10 10 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 9 10 3 8 2 6 2 6 2 6 11 12 13 11 12 13 14 15 16 14 15 16 179.4681 -58.8405 57.7427 -0.0625 179.9598 0.1933 -179.8149 -120.57 59.4218 120.9764 -59.0318 0.2167 119.9298 -119.4562 -179.7749 -60.0618 60.5522 60.1448 -59.8315 -179.8537 -119.831 120.1927 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2211 LenP2D= 7611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00056 0.00186 0.00504 0.02449 0.03448 0.04370 0.05959 0.06373 0.06842 0.07201 0.07483 0.07633 0.09699 0.12947 0.15207 0.15769 0.16076 0.16145 0.16350 0.16447 0.18629 0.20482 0.21416 0.23604 0.24884 0.26064 0.27461 0.31968 0.32694 0.32921 0.33367 0.33432 0.33633 0.33766 0.33896 0.34043 0.34884 0.36701 0.39102 0.71948 1.00781 RFO step: Lambda=-1.07676745D-09. 1 2 0.00058386 0.00000018 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.55095 3.51410 2.36987 2.36498 2.91429 2.08959 2.08172 2.87268 2.07998 2.08985 2.09180 2.86215 2.09046 2.08203 2.08439 1.69140 1.98960 1.83387 1.89071 1.90808 1.93201 1.90594 2.13504 2.14582 2.00222 1.92570 1.95013 1.88624 1.91880 1.90779 1.87380 2.12731 1.97454 2.18098 1.89625 1.96038 1.91309 1.89147 1.88042 1.92024 1.14290 -3.05163 -1.01625 0.02023 -3.09399 0.59457 -2.56217 -1.45169 1.67475 2.73124 -0.42551 0.19806 2.33840 -1.88698 -2.92828 -0.78794 1.26987 1.74790 -0.34438 -2.48466 -1.36532 2.82558 0.68530 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00007 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00008 -0.00010 -0.00006 -0.00009 -0.00011 0.00072 0.00078 0.00079 0.00085 0.00069 0.00075 -0.00032 -0.00029 -0.00034 -0.00038 -0.00035 -0.00039 0.00032 0.00029 0.00033 0.00030 0.00027 0.00031 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00009 -0.00006 -0.00001 0.00001 0.00005 0.00004 0.00008 0.00001 0.00005 0.00016 0.00019 0.00019 0.00011 0.00015 0.00014 -0.00022 -0.00021 -0.00022 -0.00016 -0.00015 -0.00017 0.00007 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00008 -0.00001 0.00005 0.00002 0.00008 -0.00005 0.00000 0.00005 0.00002 0.00003 -0.00008 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00015 -0.00012 0.00073 0.00084 0.00083 0.00093 0.00069 0.00079 -0.00016 -0.00010 -0.00015 -0.00026 -0.00020 -0.00025 0.00011 0.00008 0.00011 0.00014 0.00012 0.00014 3.55102 3.51406 2.36988 2.36499 2.91432 2.08958 2.08172 2.87267 2.07998 2.08985 2.09181 2.86215 2.09046 2.08202 2.08439 1.69142 1.98955 1.83380 1.89070 1.90813 1.93203 1.90601 2.13499 2.14582 2.00227 1.92571 1.95016 1.88616 1.91882 1.90782 1.87379 2.12730 1.97455 2.18098 1.89627 1.96039 1.91308 1.89148 1.88042 1.92022 1.14291 -3.05164 -1.01622 0.02008 -3.09411 0.59531 -2.56134 -1.45086 1.67568 2.73193 -0.42471 0.19789 2.33830 -1.88713 -2.92854 -0.78814 1.26962 1.74801 -0.34430 -2.48454 -1.36519 2.82569 0.68545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001929 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.657467e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 6 6 6 7 8 8 8 4 7 5 7 5 9 10 6 11 12 13 8 14 15 16 1.8791 1.8596 1.2541 1.2515 1.5422 1.1058 1.1016 1.5202 1.1007 1.1059 1.1069 1.5146 1.1062 1.1018 1.103 -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 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 4 1 1 1 5 5 9 2 2 4 5 5 5 11 11 12 1 1 3 7 7 7 14 14 15 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 5 9 10 9 10 10 4 6 6 11 12 13 12 13 13 3 8 8 14 15 16 15 16 16 96.9102 113.9959 105.0731 108.3296 109.3248 110.6961 109.2022 122.3289 122.9463 114.7188 110.3343 111.734 108.0737 109.9391 109.3085 107.3609 121.886 113.1328 124.9608 108.6472 112.3217 109.6118 108.3735 107.7403 110.0214 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 7 7 7 4 4 1 1 9 9 10 10 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 5 9 10 3 8 2 6 2 6 2 6 11 12 13 11 12 13 14 15 16 14 15 65.4834 -174.8455 -58.2268 1.159 -177.2724 34.0664 -146.8017 -83.1757 95.9562 156.4884 -24.3797 11.3479 133.9803 -108.1158 -167.7781 -45.1456 72.7583 100.1474 -19.7317 -142.3603 -78.2274 161.8935 -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 0 124.1173 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.698589 0.000000 2.631567 4.975314 0.000000 1.812337 2.370600 2.877625 0.000000 2.639845 1.207753 4.365750 1.507942 0.000000 4.062276 2.387399 5.331646 2.542177 1.499407 0.000000 1.803395 4.442007 1.198645 2.795528 4.114196 5.335022 0.000000 2.713539 5.384338 2.413704 4.150736 5.310520 6.647301 1.483803 0.000000 2.440076 3.119268 2.787274 1.108636 2.185864 2.845814 2.978325 4.379408 0.000000 2.440144 3.121634 2.770973 1.108650 2.186198 2.843368 2.968361 4.372100 1.760961 0.000000 4.789877 2.558722 6.343218 3.489048 2.155438 1.101835 6.235142 7.465120 3.849643 3.849950 0.000000 4.462346 3.117071 5.399676 2.838566 2.166105 1.098074 5.545385 6.908864 2.698776 3.219882 1.769615 0.000000 4.461384 3.114406 5.395555 2.841762 2.165772 1.098122 5.541678 6.904298 3.229680 2.699691 1.769475 1.768036 0.000000 2.939878 5.439463 3.139313 4.506646 5.512651 6.898782 2.157774 1.102602 4.968345 4.638898 7.641363 7.318488 7.097053 0.000000 2.937431 5.442151 3.141231 4.505034 5.514512 6.901856 2.158030 1.102583 4.641567 4.960157 7.644845 7.105115 7.317086 1.767289 0.000000 3.707006 6.403493 2.621536 4.940751 6.221269 7.478716 2.145406 1.102804 5.037479 5.028429 8.360764 7.667699 7.662890 1.774197 1.774231 0.000000 4.6013334 0.8571377 0.7324153 -9.93849 -9.90944 -9.90819 -7.69542 -5.71825 -5.71201 -5.70576 -1.00374 -1.00094 -0.76000 -0.71157 -0.68767 -0.62163 -0.49995 -0.48010 -0.45158 -0.44312 -0.41697 -0.41593 -0.39725 -0.38909 -0.38153 -0.35880 -0.33966 -0.33865 -0.33124 -0.31166 -0.22944 -0.22188 -0.20845 -0.06873 -0.05334 0.00828 0.05512 0.08606 0.10228 0.10934 0.12689 0.15046 0.15314 0.15337 0.16947 0.17385 0.18644 0.19952 0.23117 0.24038 0.24329 0.24876 0.26386 0.27690 0.28289 0.31106 0.31286 0.36044 0.38943 0.39702 0.41333 0.44803 0.50572 0.55068 0.56185 0.56854 0.58321 0.61015 0.65034 0.66788 0.71092 0.72017 0.74840 0.76920 0.79653 0.85960 0.87864 0.90893 0.92544 0.99960 1.01499 1.04077 1.07255 1.07937 1.08337 1.17155 1.24608 1.27205 1.59987 1.60523 5.12320 5.15402 5.28805 7.38415 22.38205 22.40512 22.59257 22.61104 22.61780 41.50614 41.50886 191.63414 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 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 -88.09113 -18.77217 -18.77168 -10.00748 -10.00657 -9.93849 -9.90944 -9.90819 -7.69542 -5.71825 -5.71201 -5.70576 -1.00374 -1.00094 -0.76000 -0.71157 -0.68767 -0.62163 -0.49995 -0.48010 -0.45158 -0.44312 -0.41697 -0.41593 -0.39725 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9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22731 0.97796 1.00788 1.08303 0.85514 1.79031 1.79757 1.80856 0.21161 0.21057 0.20943 0.60205 0.69507 0.82729 0.30996 0.51054 0.89740 1.13249 0.85918 0.97908 0.84167 1.35961 1.09764 0.93976 0.42374 0.18711 0.33727 1.13245 0.85922 0.97531 0.83188 1.31776 1.09428 0.99758 0.40345 0.18396 0.35129 1.17421 0.81415 0.72051 0.80056 0.85020 0.90280 0.95784 0.08803 0.13138 0.30920 1.17458 0.81394 0.79597 0.28325 0.93552 0.88220 0.66726 0.03122 0.02214 0.12635 1.17417 0.81428 0.72861 0.70546 0.90185 0.92630 0.92789 0.17829 0.20888 0.20974 1.17458 0.81399 0.79801 0.41215 0.91739 0.88959 0.70592 0.08767 0.03771 0.21009 1.17415 0.81430 0.72668 0.70127 0.89487 0.92498 0.93744 0.15587 0.20201 0.20221 0.49916 0.20557 0.49904 0.20548 0.50500 0.23376 0.50603 0.25177 0.50597 0.25159 0.50248 0.24021 0.50251 0.24026 0.50414 0.24192 0.2279 -1.5224 0.0129 1.5395 -47.3083 -61.1607 -53.3681 -13.6684 0.0483 0.0271 6.6374 -7.2150 0.5776 -13.6684 0.0483 0.0271 8.2068 -7.5859 0.2196 7.4894 1.4331 0.0617 6.6782 -4.6183 0.0864 0.0762 -1458.2550 -330.6502 -73.7748 -24.4065 0.7079 19.5697 0.3873 0.6578 0.1755 -344.4582 -270.9061 -59.0127 0.2305 0.2942 10.3238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.149374 0.000000 2.735494 3.490393 0.000000 1.879082 2.453481 2.861790 0.000000 2.875106 1.254080 2.993714 1.542178 0.000000 4.180487 2.440736 3.511104 2.578728 1.520157 0.000000 1.859582 3.551209 1.251492 2.798181 3.269126 4.216133 0.000000 2.822232 4.707883 2.456110 4.218565 4.670217 5.667847 1.514582 0.000000 2.415438 2.932397 3.956110 1.105763 2.174778 3.124970 3.766711 5.089508 0.000000 2.458949 3.310408 2.692578 1.101601 2.189208 2.639488 2.909866 4.369439 1.799310 0.000000 5.001217 2.592957 4.259487 3.513348 2.164542 1.100680 4.981080 6.347501 3.972055 3.718082 0.000000 4.583311 3.238109 4.216443 2.759723 2.186080 1.105903 4.868138 6.371508 3.001650 2.628015 1.806857 0.000000 4.299180 3.063288 2.929166 2.913463 2.140157 1.106934 3.889442 5.299448 3.699122 2.647838 1.800701 1.782941 0.000000 3.377654 4.612406 2.897631 4.705110 4.842488 5.866970 2.142224 1.106225 5.584107 5.014230 6.379455 6.702083 5.547289 0.000000 2.788678 5.185368 3.331855 4.492566 5.175720 6.320986 2.185270 1.101761 5.187540 4.721726 7.049900 6.931307 6.070985 1.790521 0.000000 3.695674 5.543332 2.692844 4.906526 5.372726 6.165473 2.152221 1.103012 5.834490 4.834474 6.870809 6.845829 5.617688 1.784364 1.806280 0.000000 2.7695108 1.1100612 0.9733245 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2250 LenP2D= 7786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.93D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -743.055128070375 -742.912210597977 0.142917472398 -743.244880048307 -0.332669450330 -743.282944321414 -0.038064273107 -743.300574927256 -0.017630605842 -743.308108382995 -0.007533455739 -743.308920159278 -0.000811776282 -743.308939950465 -0.000019791188 -743.308942566997 -0.000002616531 -743.309005145503 -0.000062578506 -743.309004970121 0.000000175382 -743.309005175518 -0.000000205397 -743.309005240468 -0.000000064950 -743.309005256731 -0.000000016263 -743.309005257110 -0.000000000379 -743.309005257135 -0.000000000025 -743.309005257133 0.000000000002 -743.309005257 17 7.413664633866e+02 -2.625171972604e+03 7.048985621473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96788890e-02 -5.98974515e-01 5.05878451e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006986201 0.035792610 0.000020793 0.013239010 0.075317574 -0.000462155 -0.011604148 -0.089625797 0.000064505 -0.002573661 -0.021169452 0.000113044 0.001891149 -0.066609785 0.000407913 0.018846336 -0.003385171 -0.000062660 0.010172369 0.062015412 -0.000002341 -0.026797346 0.009874398 -0.000058508 0.001658925 0.002214923 -0.000694535 0.001622674 0.002242922 0.000654812 -0.001010221 0.002728452 -0.000004957 -0.002882014 -0.003862363 0.003837201 -0.002897603 -0.003861109 -0.003800799 0.003066698 0.000445563 -0.001615346 0.003085137 0.000450954 0.001604842 0.001168898 -0.002569130 -0.000001811 0.089625797 0.023051340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.328024123427 -743.328043006062 -0.000018882636 -743.328042316902 0.000000689161 -743.328043226503 -0.000000909602 -743.328043255563 -0.000000029059 -743.328043269335 -0.000000013772 -743.328043269561 -0.000000000226 -743.328043269626 -0.000000000065 -743.328043269616 0.000000000010 -743.328043269619 -0.000000000003 -743.328043270 10 7.406510927290e+02 -2.629711724895e+03 7.076594687561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15891867. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -88.107015 -18.781694 -18.762979 -10.020582 -10.003366 -9.945717 -9.919067 -9.903661 -7.708276 -5.731021 -5.725931 -5.718805 -0.979736 -0.960553 -0.747348 -0.704742 -0.678507 -0.618337 -0.502704 -0.473071 -0.437921 -0.422126 -0.415625 -0.409387 -0.398497 -0.387915 -0.368900 -0.349779 -0.347806 -0.333982 -0.318125 -0.308295 -0.230720 -0.229797 -0.208468 -0.076583 -0.070198 -0.009827 0.023904 0.087568 0.102877 0.110889 0.118920 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1.082072 1.214008 1.504366 1.212160 1.384308 1.361128 1.245438 1.402267 1.363457 1.625706 1.741450 1.771854 2.235413 2.352030 1.910017 2.165925 1.883007 2.449986 3.523682 2.907769 2.548768 2.645724 2.413133 2.434838 2.524552 2.654530 2.514167 2.528508 2.624479 2.774557 2.957101 3.021174 2.915805 3.113344 2.884014 2.646734 2.559742 2.607251 2.612551 2.644359 2.691838 2.522357 2.629025 5.083406 5.164997 13.852317 13.873981 13.882451 29.734695 57.409891 57.412842 57.386830 57.386768 57.386750 105.846977 105.844999 495.195110 7.406510927290D+02 PT2041.400S Wed Mar 7 07:50:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.237248 -0.157536 -0.147185 -0.748869 0.267565 -0.775456 -0.047100 -0.733774 0.295273 0.295483 0.261236 0.242200 0.242439 0.257303 0.257228 0.253947 0.00000 -9.94572 -9.91907 -9.90366 -7.70828 -5.73102 -5.72593 -5.71881 -0.97974 -0.96055 -0.74735 -0.70474 -0.67851 -0.61834 -0.50270 -0.47307 -0.43792 -0.42213 -0.41563 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22727 0.97859 1.00740 1.08965 0.84099 1.79261 1.80437 1.79742 0.21198 0.21013 0.21085 0.62293 0.77254 0.68691 0.45013 0.77719 0.57140 1.13256 0.85912 0.98075 0.86166 1.14422 1.07439 1.14316 0.39041 0.21926 0.38628 1.13255 0.85915 0.97748 0.86653 1.20084 1.02874 1.13651 0.36093 0.31236 0.31386 1.17433 0.81413 0.72070 0.82572 0.81326 0.91835 0.92586 0.13981 0.22611 0.20465 1.17473 0.81397 0.80131 0.30322 0.77305 0.86428 0.78200 0.08421 0.00654 0.08113 1.17420 0.81432 0.72869 0.71245 0.91487 0.90945 0.91340 0.20536 0.19792 0.19602 1.17475 0.81399 0.79937 0.44861 0.86736 0.74626 0.81726 0.06964 0.14222 0.10767 1.17419 0.81434 0.72834 0.70890 0.86530 0.92912 0.94419 0.13178 0.21031 0.20391 0.50097 0.21600 0.50528 0.20615 0.50546 0.23773 0.50561 0.26441 0.49912 0.23068 0.49930 0.23875 0.50646 0.25172 0.50255 0.24402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.206543 -0.191817 -0.188967 -0.762930 0.315563 -0.766683 0.012862 -0.710369 0.283025 0.288568 0.256816 0.229987 0.270199 0.261959 0.241817 0.253429 0.00000 -3.37702229e-01 -8.14809236e-01 4.33893767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8584 -2.0710 1.1028 2.4984 -45.7583 -58.6111 -55.7383 -8.2587 3.0720 -2.3813 7.6109 -5.2418 -2.3691 -8.2587 3.0720 -2.3813 -1.9275 -13.9152 -37.5479 -0.4253 -6.9631 -16.7749 13.8360 -1.4748 -13.5570 2.7573 -1026.1579 -245.4427 -368.1806 43.4755 19.4065 57.1381 -31.8735 24.1706 -29.2368 -229.9061 -237.6562 -102.7197 -7.9881 8.2739 18.1557 0 -743.3280433 2.485E-9 4.7E-6 5.6585345,-3.8971683,-1.7613662,-6.1401314,2.2839725,-1.7704035 C01 [X(C5H8O2S1)] -0.3377022 -0.8148092 0.4338938 @ 0.000000822 0.000004542 -0.000004378 -0.000005062 -0.000002581 -0.000007856 0.000006110 -0.000006517 -0.000002176 0.000005684 -0.000001451 0.000009562 0.000005593 0.000004725 -0.000002981 0.000010944 0.000002360 0.000001169 -0.000009192 0.000004437 0.000011535 0.000001865 -0.000001976 0.000001774 -0.000002771 0.000008699 -0.000001605 0.000002351 0.000001557 -0.000002670 -0.000003483 -0.000001049 -0.000004370 -0.000001641 0.000000610 -0.000004468 -0.000005743 -0.000003035 0.000000130 -0.000002825 -0.000004708 0.000001023 -0.000000080 -0.000001284 0.000000695 -0.000002572 -0.000004327 0.000004615 124.1173 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000262718 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17068.inp" -scrdir="/scratch/" chk=000262718-Freq.chk nprocshared=4 mem=3GB #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 000262718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000118 0.000028 0.019613 0.008012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.0730925878 104 236 104 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.149374 0.000000 2.735495 3.490393 0.000000 1.879082 2.453480 2.861790 0.000000 2.875106 1.254080 2.993714 1.542177 0.000000 4.180487 2.440737 3.511104 2.578727 1.520156 0.000000 1.859582 3.551208 1.251493 2.798181 3.269127 4.216133 0.000000 2.822233 4.707883 2.456111 4.218565 4.670218 5.667847 1.514582 0.000000 2.415438 2.932397 3.956110 1.105763 2.174778 3.124970 3.766711 5.089508 0.000000 2.458948 3.310408 2.692578 1.101600 2.189208 2.639488 2.909866 4.369439 1.799309 0.000000 5.001217 2.592957 4.259487 3.513348 2.164541 1.100680 4.981080 6.347501 3.972055 3.718082 0.000000 4.583311 3.238109 4.216443 2.759723 2.186080 1.105903 4.868139 6.371508 3.001650 2.628016 1.806857 0.000000 4.299180 3.063288 2.929166 2.913463 2.140157 1.106934 3.889442 5.299448 3.699122 2.647839 1.800701 1.782942 0.000000 3.377655 4.612405 2.897631 4.705110 4.842488 5.866969 2.142224 1.106225 5.584106 5.014230 6.379455 6.702083 5.547289 0.000000 2.788678 5.185367 3.331856 4.492566 5.175720 6.320986 2.185270 1.101761 5.187539 4.721725 7.049900 6.931307 6.070985 1.790521 0.000000 3.695674 5.543332 2.692844 4.906526 5.372726 6.165473 2.152221 1.103011 5.834490 4.834474 6.870809 6.845830 5.617689 1.784364 1.806281 0.000000 C5H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,8,4,5,7,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16SO1O1CC3CC3CHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;s7;s4;s4;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.7695102 1.1100612 0.9733244 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= 2346 NPrTT= 11516 LenC2= 2250 LenP2D= 7786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.93D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -743.059882892861 -742.723513479217 0.336369413644 -743.120749464521 -0.397235985305 -743.304413184775 -0.183663720254 -743.305358597508 -0.000945412732 -743.326954359666 -0.021595762159 -743.327878445157 -0.000924085491 -743.328000061476 -0.000121616319 -743.328013086062 -0.000013024586 -743.328014562246 -0.000001476184 -743.328090892177 -0.000076329930 -743.328090926760 -0.000000034583 -743.328090848584 0.000000078176 -743.328090971044 -0.000000122460 -743.328090973436 -0.000000002392 -743.328090973647 -0.000000000211 -743.328090973688 -0.000000000041 -743.328090973701 -0.000000000013 -743.328090973694 0.000000000007 -743.328090974 19 7.406509039077e+02 -2.629711279874e+03 7.076591924052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15892039. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15882900. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.59D+02 4.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 5.85D+01 1.80D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 1.91D-01 4.70D-02. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 5.67D-05 1.03D-03. 29 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 7.20D-09 1.42D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 6.07D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 225 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.718 -1.732 76.283 -7.864 -0.779 60.797 133.239 1.445 170.919 -17.638 -11.779 115.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.600S Wed Mar 7 07:51:39 2018 -88.10703 -18.78170 -18.76298 -10.02059 -10.00337 -9.94572 -9.91907 -9.90366 -7.70829 -5.73103 -5.72594 -5.71882 -0.97974 -0.96055 -0.74735 -0.70474 -0.67851 -0.61834 -0.50271 -0.47307 -0.43792 -0.42213 -0.41563 -0.40939 -0.39850 -0.38792 -0.36890 -0.34978 -0.34781 -0.33398 -0.31813 -0.30830 -0.23073 -0.22980 -0.20847 -0.07658 -0.07020 -0.00983 0.02390 0.08756 0.10288 0.11089 0.11892 0.13695 0.14184 0.15158 0.15320 0.16533 0.17405 0.18822 0.22259 0.23133 0.24454 0.25355 0.26614 0.27612 0.31273 0.32908 0.33566 0.35228 0.38349 0.39749 0.40264 0.42094 0.47889 0.49242 0.51915 0.53954 0.57512 0.62876 0.63744 0.66503 0.68584 0.72818 0.74281 0.76441 0.85175 0.86034 0.89180 0.89481 0.91300 0.98533 1.03982 1.05318 1.06663 1.07921 1.10309 1.16263 1.18802 1.26180 1.59937 1.65408 5.11333 5.12858 5.18952 7.38737 22.35964 22.39428 22.57150 22.59191 22.61212 41.49054 41.53001 191.63182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.206461 -0.191787 -0.188949 -0.762874 0.315518 -0.766721 0.012866 -0.710368 0.283040 0.288578 0.256829 0.229991 0.270213 0.261961 0.241817 0.253423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O C C C C C 0.206461 -0.191787 -0.188949 -0.191255 0.315518 -0.009688 0.012866 0.046834 0.00000 -2.28745375e-01 -1.17664899e-01 -9.48813827e-01 9.07182025e+01 -1.73150513e+00 7.62833638e+01 -7.86364423e+00 -7.79272545e-01 6.07968703e+01 0.0022 0.0024 0.0029 4.9676 13.4217 19.7122 33.0571 58.3934 67.5985 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 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 32.9858 58.3564 67.5179 92.3621 153.9046 178.0079 226.8370 313.3473 360.4714 450.6406 463.4747 508.4434 558.8106 582.8744 706.8325 797.0920 823.5036 965.1195 967.5831 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