Gaussian 09 GINC-KIMIK2031 CBGUSER 000290013 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19503.inp" -scrdir="/scratch/" chk=000290013.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 000290013 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 4 5 8 10 9 11 9 12 13 13 31 32 9 16 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 1.4463 1.4566 1.7551 1.7678 1.4255 1.4521 1.4187 1.4492 1.2176 1.3876 1.0235 1.011 1.5331 1.1191 1.1074 1.1149 1.5144 1.1103 1.1177 1.5165 1.1072 1.1055 1.5197 1.1049 1.1069 1.0958 1.1006 1.0966 1.0971 1.0985 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 8 9 9 13 13 31 1 1 1 9 9 16 2 2 2 3 3 8 1 1 1 13 13 19 2 2 2 14 14 21 3 3 3 15 15 23 6 6 7 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 8 10 8 10 10 11 12 31 32 32 9 16 17 16 17 17 3 8 18 8 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 7 10 10 25 26 27 26 27 27 28 29 30 29 30 30 119.4495 108.8971 108.6951 109.0699 106.0855 103.4544 116.3503 118.4889 123.4029 118.8449 116.0097 111.6005 110.5134 114.8021 107.6759 108.1311 103.6148 109.6574 104.0972 113.5103 112.6002 102.4079 114.761 114.5667 112.6039 111.3519 107.435 106.4142 103.715 111.3394 100.7842 108.7192 112.8024 112.75 109.7563 110.1231 109.7252 101.4467 113.0561 111.9685 109.9045 121.2727 122.035 116.5817 111.5321 111.3279 111.6221 107.7673 107.809 106.5437 111.0594 110.7182 112.5473 107.2818 107.268 107.7335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 31 31 32 32 1 1 1 16 16 16 17 17 17 1 1 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 16 17 9 16 17 9 16 17 13 19 20 13 19 20 13 19 20 3 8 18 14 21 22 2 8 18 15 23 24 6 10 6 10 2 3 18 2 3 18 2 3 18 6 7 6 7 6 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -10.0339 -129.8234 113.4479 121.8927 2.1031 -114.6255 -125.5173 114.6932 -2.0355 74.5016 -162.3246 -46.3161 -55.124 68.0498 -175.9417 -169.8712 -46.6975 69.3111 -89.8814 149.4242 23.9609 72.9077 -167.2263 -51.8946 -44.3978 70.9968 -165.2164 -97.5037 27.5586 143.7655 172.0233 -11.7244 7.678 -176.0697 -87.1832 154.1166 37.4817 34.2662 -84.434 158.9311 145.6317 26.9315 -89.7034 -135.4721 48.3065 98.617 -77.6044 -11.9672 171.8114 -174.9272 -54.5151 64.4044 72.6055 -166.9824 -48.063 -52.4174 67.9947 -173.0859 -157.9696 -38.8927 81.7469 78.8957 -162.0274 -41.3879 -45.9014 73.1755 -166.185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7426 LenP2D= 23610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00284 0.00533 0.00612 0.00798 0.00924 0.01017 0.01049 0.01370 0.01532 0.01867 0.02884 0.03756 0.04476 0.04546 0.04766 0.04776 0.05052 0.05547 0.05569 0.05624 0.05694 0.05771 0.05789 0.05855 0.05899 0.07140 0.07615 0.07831 0.08687 0.09191 0.09252 0.11371 0.11737 0.11786 0.12308 0.13770 0.13921 0.14041 0.15378 0.15906 0.16002 0.16004 0.16017 0.16040 0.16109 0.16465 0.17467 0.18493 0.19421 0.21214 0.21401 0.22357 0.22912 0.24431 0.24627 0.25154 0.25574 0.26534 0.27676 0.29359 0.29614 0.30477 0.30709 0.31712 0.31926 0.32384 0.32614 0.32895 0.32906 0.32964 0.33124 0.33197 0.33655 0.33882 0.34017 0.34104 0.34206 0.34531 0.38118 0.38754 0.41770 0.42182 0.44341 0.45867 0.48172 0.50415 0.56901 0.92851 0.96313 RFO step: Lambda=-6.22139299D-07. 1 2 3 0.00157055 0.00000149 0.00000000 0.00000108 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.08982 3.12075 3.71872 3.71920 2.72485 2.81260 2.76461 2.81359 2.39394 2.58559 1.96032 1.92792 2.89176 2.07935 2.08122 2.09262 2.90613 2.08541 2.07787 2.89855 2.08334 2.09366 2.89942 2.08982 2.08636 2.09083 2.08501 2.08664 2.09087 2.08585 2.08803 2.10025 1.89531 1.88762 1.88769 1.84540 1.82919 2.00908 2.02718 2.10298 2.06322 2.11422 1.87065 1.79630 1.84036 1.98886 1.96510 1.98363 1.99452 1.84367 1.94596 1.94019 1.80900 1.93287 2.00100 1.81551 1.82882 1.93631 1.92416 1.95410 1.97607 1.80384 1.88390 1.94447 1.95358 1.89433 1.94677 1.90965 1.82267 1.96215 1.92817 1.88849 2.19073 2.05721 2.03388 1.91116 1.94366 1.93705 1.89218 1.88907 1.88932 1.92053 1.92789 1.95239 1.88907 1.88173 1.89044 -0.36623 -2.46864 1.73117 1.94029 -0.16212 -2.24550 -2.38030 1.80048 -0.28291 1.37608 -2.78955 -0.73560 -0.89518 1.22238 -3.00686 -2.88770 -0.77013 1.28382 -1.59527 2.54962 0.44882 1.25504 -2.92207 -0.91751 -0.88636 1.19843 -3.00773 -1.80839 0.37371 2.39200 3.11153 -0.08781 0.04883 3.13267 -1.22046 2.89005 0.88888 0.75472 -1.41796 2.86405 3.04681 0.87414 -1.12703 -2.61924 0.57552 1.61399 -1.47444 -0.56085 2.63390 3.10680 -1.08389 1.02232 1.08248 -3.10821 -1.00200 -1.04221 1.05029 -3.12669 -3.00617 -0.92145 1.18579 1.12447 -3.07399 -0.96675 -0.98710 1.09762 -3.07833 0.00036 0.00009 -0.00023 0.00010 -0.00005 0.00004 0.00007 0.00003 0.00011 -0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 0.00007 0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00016 -0.00006 -0.00005 -0.00001 -0.00008 0.00002 0.00003 -0.00005 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00041 0.00017 -0.00047 0.00022 0.00005 0.00010 0.00006 0.00018 0.00002 -0.00005 -0.00006 0.00002 0.00003 -0.00009 0.00002 -0.00007 -0.00011 -0.00003 -0.00008 -0.00004 -0.00003 -0.00002 -0.00006 0.00001 -0.00005 0.00003 0.00007 0.00004 0.00004 0.00008 0.00007 0.00011 0.00005 -0.00011 0.00000 0.00004 -0.00013 0.00012 0.00025 -0.00012 0.00004 0.00014 0.00038 0.00015 -0.00025 -0.00032 0.00003 0.00006 0.00035 0.00009 -0.00025 -0.00012 0.00004 -0.00013 -0.00005 -0.00019 0.00006 0.00022 -0.00003 -0.00002 -0.00019 0.00023 0.00015 0.00010 -0.00014 -0.00013 0.00032 -0.00013 -0.00018 0.00006 -0.00027 0.00017 0.00008 0.00005 -0.00016 0.00024 -0.00025 0.00001 -0.00005 0.00010 -0.00004 0.00011 -0.00035 0.00026 -0.00008 -0.00012 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0.00005 0.00043 -0.00004 -0.00033 0.00026 0.00012 -0.00024 0.00002 0.00014 -0.00032 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00044 0.00007 -0.00020 0.00024 -0.00040 -0.00019 0.00013 -0.00028 0.00017 0.00013 0.00002 -0.00010 0.00002 0.00002 -0.00009 -0.00011 0.00011 0.00024 0.00000 -0.00017 -0.00009 -0.00236 -0.00252 -0.00256 -0.00236 -0.00253 -0.00256 -0.00229 -0.00246 -0.00249 0.00114 0.00139 0.00097 0.00115 0.00140 0.00099 0.00089 0.00114 0.00072 0.00025 -0.00021 0.00018 0.00009 0.00011 0.00007 -0.00025 -0.00004 -0.00023 -0.00143 -0.00076 -0.00106 0.00032 0.00066 -0.00020 0.00013 0.00090 0.00078 0.00076 0.00131 0.00119 0.00117 0.00094 0.00082 0.00081 -0.00057 -0.00089 -0.00091 -0.00123 -0.00060 -0.00093 -0.00079 -0.00067 -0.00084 -0.00081 -0.00069 -0.00086 -0.00079 -0.00067 -0.00084 -0.00041 -0.00042 -0.00028 -0.00101 -0.00101 -0.00088 -0.00064 -0.00065 -0.00052 0.00079 0.00028 -0.00124 0.00058 -0.00011 0.00012 0.00008 0.00021 0.00012 -0.00007 0.00008 0.00005 0.00011 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-0.00130 -0.00100 -0.00151 -0.00121 -0.00132 -0.00101 0.00014 0.00018 -0.00020 -0.00012 -0.00007 -0.00045 0.00009 0.00014 -0.00024 0.00111 0.00086 0.00115 0.00039 0.00014 0.00042 0.00069 0.00044 0.00072 3.09061 3.12103 3.71748 3.71978 2.72474 2.81273 2.76469 2.81381 2.39406 2.58551 1.96039 1.92797 2.89188 2.07926 2.08121 2.09251 2.90616 2.08541 2.07780 2.89861 2.08326 2.09370 2.89955 2.08985 2.08627 2.09085 2.08510 2.08672 2.09096 2.08593 2.08808 2.10037 1.89511 1.88752 1.88793 1.84539 1.82911 2.00897 2.02736 2.10281 2.06321 2.11449 1.87118 1.79673 1.84010 1.98851 1.96489 1.98361 1.99477 1.84374 1.94576 1.94050 1.80900 1.93242 2.00122 1.81543 1.82864 1.93655 1.92427 1.95376 1.97589 1.80406 1.88403 1.94459 1.95345 1.89417 1.94753 1.90960 1.82229 1.96245 1.92750 1.88847 2.19094 2.05698 2.03388 1.91152 1.94343 1.93696 1.89215 1.88920 1.88919 1.92053 1.92765 1.95290 1.88899 1.88144 1.89052 -0.36827 -2.47073 1.72901 1.93842 -0.16403 -2.24748 -2.38211 1.79862 -0.28483 1.37618 -2.78908 -0.73563 -0.89516 1.22277 -3.00697 -2.88790 -0.76997 1.28348 -1.59567 2.54863 0.44846 1.25487 -2.92205 -0.91750 -0.88719 1.19809 -3.00845 -1.80831 0.37468 2.39271 3.11300 -0.08668 0.04902 3.13252 -1.22053 2.88945 0.88836 0.75531 -1.41790 2.86419 3.04685 0.87363 -1.12746 -2.62054 0.57452 1.61248 -1.47565 -0.56217 2.63289 3.10693 -1.08370 1.02212 1.08236 -3.10828 -1.00245 -1.04212 1.05043 -3.12693 -3.00505 -0.92058 1.18694 1.12486 -3.07385 -0.96633 -0.98641 1.09806 -3.07760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000046 0.008304 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.780655e-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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 4 5 8 10 9 11 9 12 13 13 31 32 9 16 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 1.6351 1.6514 1.9679 1.9681 1.4419 1.4884 1.463 1.4889 1.2668 1.3682 1.0374 1.0202 1.5303 1.1003 1.1013 1.1074 1.5379 1.1035 1.0996 1.5338 1.1025 1.1079 1.5343 1.1059 1.1041 1.1064 1.1033 1.1042 1.1064 1.1038 1.1049 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 8 9 9 13 13 31 1 1 1 9 9 16 2 2 2 3 3 8 1 1 1 13 13 19 2 2 2 14 14 21 3 3 3 15 15 23 6 6 7 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 8 10 8 10 10 11 12 31 32 32 9 16 17 16 17 17 3 8 18 8 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 7 10 10 25 26 27 26 27 27 28 29 30 29 30 30 120.3355 108.593 108.1524 108.1569 105.7336 104.8049 115.1119 116.1487 120.4917 118.2141 121.136 107.1804 102.9204 105.4446 113.9533 112.5922 113.6538 114.2776 105.6348 111.4951 111.1647 103.648 110.7454 114.6491 104.0209 104.7838 110.9425 110.2464 111.9617 113.2202 103.3522 107.9394 111.4102 111.9317 108.537 111.5414 109.415 104.4314 112.423 110.476 108.2027 125.5195 117.8692 116.5326 109.5012 111.3635 110.9847 108.4142 108.2358 108.2502 110.0382 110.46 111.8636 108.236 107.8152 108.3142 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 31 31 32 32 1 1 1 16 16 16 17 17 17 1 1 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 16 17 9 16 17 9 16 17 13 19 20 13 19 20 13 19 20 3 8 18 14 21 22 2 8 18 15 23 24 6 10 6 10 2 3 18 2 3 18 2 3 18 6 7 6 7 6 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -20.9835 -141.4424 99.1885 111.1703 -9.2887 -128.6577 -136.3813 103.1598 -16.2093 78.8433 -159.8292 -42.1467 -51.2902 70.0373 -172.2802 -165.4528 -44.1253 73.5572 -91.4025 146.0822 25.7155 71.9084 -167.4223 -52.5694 -50.7849 68.6652 -172.33 -103.6132 21.412 137.0514 178.2775 -5.031 2.7975 179.489 -69.9273 165.5877 50.9288 43.242 -81.243 164.0982 174.5695 50.0845 -64.5743 -150.0711 32.9748 92.4748 -84.4793 -32.1343 150.9116 178.0065 -62.1021 58.5746 62.0214 -178.0871 -57.4104 -59.7141 60.1773 -179.146 -172.2407 -52.795 67.941 64.4275 -176.1268 -55.3908 -56.5568 62.8889 -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|-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 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.276523 0.000000 3.955663 2.324933 0.000000 1.446258 3.307655 4.100652 0.000000 1.456597 3.805007 4.972635 2.506949 0.000000 3.794600 6.976260 7.002061 4.056751 4.268486 0.000000 3.115959 6.309478 6.958735 3.786876 2.753707 2.272084 0.000000 1.755140 2.333879 2.456631 2.610822 2.621590 5.119845 4.633474 0.000000 2.722532 1.425455 1.418727 2.799197 3.716874 6.088527 5.822818 1.533128 0.000000 1.767776 4.819638 4.810420 2.618336 2.583329 2.394222 2.469725 2.765749 3.910604 0.000000 4.229352 1.452089 3.155844 3.780727 4.771166 7.762407 7.181206 3.634009 2.444986 5.825854 0.000000 4.822382 2.772440 1.449173 5.229112 5.554375 8.027957 7.741849 3.120412 2.464599 5.708726 3.708016 0.000000 2.764861 6.026951 6.264775 3.309151 3.081680 1.217643 1.387623 4.160745 5.259545 1.514396 6.901643 7.189369 0.000000 5.422078 2.451690 3.125164 4.957985 6.126312 8.829010 8.477141 4.520100 3.085107 6.853864 1.516452 3.511851 8.047645 0.000000 5.068066 3.876367 2.434125 5.795267 5.721103 7.883511 7.636106 3.330597 3.327379 5.572206 5.045098 1.519705 7.064474 5.015224 0.000000 2.389443 2.353858 2.903250 3.413153 2.644057 5.837506 4.973099 1.119082 2.155158 3.479438 3.784006 3.054529 4.766203 4.705588 3.149310 0.000000 2.436666 3.220405 2.497174 3.347088 3.365255 5.065256 4.895935 1.107354 2.152520 2.726546 4.515027 3.083578 4.228297 5.168777 2.858925 1.749852 0.000000 2.840471 2.131362 1.983782 2.385857 4.052867 5.798711 5.831637 2.241680 1.114852 3.899975 2.575036 3.318106 5.129327 3.148104 4.215623 3.106638 2.760213 0.000000 2.422120 5.160731 4.943643 3.559336 2.947402 2.954676 2.861596 2.887820 4.244122 1.110317 6.342200 5.619117 2.129274 7.302628 5.196172 3.379976 2.544005 4.464570 0.000000 2.411062 5.048569 4.614505 2.819781 3.549214 2.486146 3.366258 3.068280 3.911303 1.117740 5.954796 5.669872 2.121175 6.802262 5.559129 3.992687 2.813894 3.686331 1.752322 0.000000 4.675464 1.983950 4.049439 4.335351 4.894707 8.304109 7.442463 4.205956 3.282893 6.384020 1.107182 4.340518 7.362267 2.197015 5.621723 4.107010 5.175369 3.562385 6.869610 6.671225 0.000000 3.959109 2.088289 3.578519 3.163421 4.617968 7.205142 6.766823 3.774110 2.651164 5.507956 1.105465 4.447204 6.440987 2.195048 5.706826 4.163986 4.677126 2.343654 6.192730 5.571993 1.809791 0.000000 4.779014 2.282623 2.098063 5.212171 5.266593 8.279872 7.701391 3.174735 2.565379 5.923048 3.229396 1.104940 7.333895 3.216393 2.201282 2.810638 3.449387 3.544363 5.869722 6.066321 3.617262 4.133215 0.000000 5.778570 3.477326 1.990474 6.016341 6.585011 8.902121 8.750655 4.126903 3.227342 6.644225 4.071594 1.106891 8.129928 3.440587 2.189357 4.144040 4.054551 3.865402 6.596622 6.487064 4.744372 4.832671 1.810768 0.000000 6.201581 3.406283 4.117801 5.538595 6.901668 9.476672 9.177892 5.482437 4.033337 7.647522 2.172580 4.567955 8.753652 1.095775 6.078119 5.720714 6.159857 3.886224 8.189071 7.554084 2.640163 2.512969 4.290680 4.378694 0.000000 5.329151 2.692465 2.480525 4.870416 6.247875 8.510434 8.416052 4.305041 2.785359 6.551432 2.173724 3.088426 7.818952 1.100624 4.549737 4.670746 4.757833 2.712630 6.972260 6.340807 3.104016 2.608195 3.156841 2.886418 1.774301 0.000000 5.985736 2.770306 3.369745 5.736685 6.558923 9.537498 9.053501 4.874525 3.562415 7.427300 2.174345 3.281757 8.685684 1.096627 4.776596 4.839281 5.465339 3.904261 7.744216 7.443616 2.492193 3.107308 2.815110 3.089535 1.771540 1.761058 0.000000 6.112827 4.707708 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3.465564 4.344708 5.266167 6.694029 9.765071 8.890264 5.563897 4.123900 7.823538 2.170229 4.966420 8.832517 1.106418 6.478177 5.968997 6.309255 3.961961 8.290764 7.736163 2.540230 2.536015 4.790055 4.785715 0.000000 5.359625 2.823991 2.742577 4.767049 6.269867 9.009327 8.412504 4.430998 2.901485 6.917020 2.191582 3.556956 8.132873 1.103340 4.988870 4.958221 4.978032 2.751651 7.262992 6.716702 3.112010 2.565587 3.708258 3.388917 1.792415 0.000000 5.875538 2.791777 3.456003 5.551277 6.348994 9.839264 8.849863 4.910754 3.548972 7.654668 2.187466 3.589523 8.811844 1.104200 5.120679 5.064917 5.682720 3.861576 7.890319 7.691163 2.532466 3.118989 3.291515 3.322247 1.791098 1.788766 0.000000 6.284425 4.861612 3.450112 7.170253 6.719067 9.435771 8.878504 4.362108 4.396517 7.098499 6.049688 2.177540 8.533844 5.997678 1.106443 3.970619 4.341477 5.313923 6.547297 7.237292 6.592919 6.756007 2.581003 2.500719 7.073033 5.691435 5.545458 0.000000 5.851616 4.800559 2.709352 6.543539 6.701276 8.686985 8.535141 3.912104 3.861147 6.421975 5.896516 2.180916 7.941916 5.794471 1.103784 3.973284 3.548975 4.501568 5.968451 6.303186 6.683002 6.366286 3.115903 2.546295 6.844107 5.200424 5.628155 1.790783 0.000000 4.743463 4.113853 2.848714 5.783709 5.287313 7.664442 7.207603 2.870926 3.378584 5.353913 5.482622 2.199464 6.790528 5.810831 1.104938 2.544418 2.685922 4.265086 4.769065 5.519368 6.087280 5.973899 2.551740 3.110723 6.913864 5.487983 5.649662 1.786946 1.790446 0.000000 2.636700 5.384046 6.716878 3.548759 1.883833 3.259564 1.037355 4.344745 5.393427 2.627987 6.138276 7.289744 2.094888 7.607311 7.529595 4.356740 4.731707 5.513145 3.020317 3.608083 6.157365 5.788705 6.866674 8.311912 8.229614 7.825639 8.096179 8.274161 8.089712 6.684643 0.000000 4.115986 7.051454 8.251936 4.701403 3.668437 2.590350 1.020211 5.892586 6.942983 3.407940 7.689728 8.933320 2.057366 9.150592 9.091230 6.019258 6.084996 6.894909 3.881565 4.183753 7.730193 7.185325 8.589876 9.959524 9.694627 9.314685 9.731650 9.872713 9.549820 8.205403 1.792036 0.000000 0.8760808 0.2504810 0.2181736 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= 185 185 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7336 LenP2D= 23070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1142.11252476594 -1141.95296725180 0.159557514135 -1142.51859090869 -0.565623656887 -1142.37170659432 0.146884314371 -1142.67204498904 -0.300338394728 -1142.73992232171 -0.067877332665 -1142.74219749941 -0.002275177704 -1142.74270302989 -0.000505530476 -1142.74275172300 -0.000048693107 -1142.74275521947 -0.000003496473 -1142.74263289084 0.000122328632 -1142.74263304437 -0.000000153536 -1142.74263304632 -0.000000001951 -1142.74263313242 -0.000000086095 -1142.74263315171 -0.000000019295 -1142.74263315206 -0.000000000349 -1142.74263315212 -0.000000000058 -1142.74263315214 -0.000000000019 -1142.74263315213 0.000000000013 -1142.74263315 19 1.140338923787e+03 -5.236560693252e+03 1.679855714927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54295745e+00 1.14352628e+00 -6.47734428e-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 25 26 27 28 29 30 31 32 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040339345 0.102804090 0.057599056 0.016960187 0.002145960 -0.012170963 -0.006067547 -0.002189373 0.027128142 -0.018458536 -0.183896403 0.061342377 0.083313937 0.032604406 -0.161941044 0.025855360 -0.008526967 0.063967734 -0.006897318 0.000529100 -0.008315738 -0.066682667 0.043739882 -0.005855390 -0.001377776 -0.004620562 -0.000417013 0.017269671 0.039388490 0.059812560 0.001469139 -0.005282516 -0.010292975 -0.009388750 0.001079249 0.000101674 0.000420271 0.003781210 -0.058520094 -0.008567067 -0.002655980 0.004822727 -0.003627836 0.008591999 -0.000183720 0.007721907 -0.009574658 0.004879379 0.010373709 -0.007259201 0.005157658 0.006718119 0.003425140 -0.006666548 -0.002187049 -0.004676428 -0.009632006 0.000447286 -0.005101953 -0.011098697 -0.002325391 -0.007823551 0.003472211 0.000039141 -0.002688818 0.000081997 -0.002888964 0.001353389 -0.000243183 -0.001145387 0.005627809 -0.005261130 -0.000965250 -0.006679228 -0.001049824 0.001624093 -0.000768358 0.002685035 -0.002249735 0.002575122 -0.004528547 -0.004080273 0.003581100 -0.002718903 -0.001050489 -0.001049191 0.004401485 0.005959603 0.001650564 -0.004229578 -0.008592349 0.000773233 0.000792726 0.008719307 -0.000857553 0.006880594 0.183896403 0.033976721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.83981896456 -1142.83986659697 -0.000047632414 -1142.83984551936 0.000021077607 -1142.83986747507 -0.000021955711 -1142.84008378006 -0.000216304983 -1142.84008348830 0.000000291760 -1142.84008399866 -0.000000510364 -1142.84008408306 -0.000000084401 -1142.84008419642 -0.000000113356 -1142.84008419877 -0.000000002351 -1142.84008419920 -0.000000000430 -1142.84008419922 -0.000000000019 -1142.84008419926 -0.000000000042 -1142.84008420 13 1.138361648603e+03 -5.134485101065e+03 1.630545153553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295977 -18.782886 -18.782412 -18.772398 -18.771738 -18.751595 -14.026024 -10.028311 -10.022015 -9.970224 -9.969661 -9.954571 -9.948908 -9.902425 -9.890840 -7.888258 -5.908290 -5.906163 -5.905206 -0.981551 -0.971091 -0.960890 -0.923123 -0.883506 -0.838593 -0.751270 -0.722645 -0.695696 -0.683374 -0.626485 -0.587423 -0.575748 -0.551919 -0.533048 -0.500250 -0.479629 -0.477720 -0.458929 -0.455878 -0.441513 -0.429988 -0.417469 -0.406243 -0.405212 -0.389215 -0.384087 -0.378175 -0.374132 -0.362142 -0.353775 -0.351884 -0.339733 -0.331857 -0.318863 -0.301655 -0.270942 -0.260463 -0.251907 -0.250134 -0.245687 -0.239621 -0.235453 -0.228962 -0.219653 -0.099161 -0.056180 -0.041567 -0.020939 -0.010201 0.040909 0.053513 0.058954 0.078127 0.086178 0.091624 0.096402 0.104134 0.108879 0.111607 0.124705 0.128639 0.138566 0.140907 0.149933 0.152991 0.165394 0.168839 0.170707 0.176548 0.186749 0.191042 0.200894 0.208543 0.218544 0.221161 0.235625 0.252247 0.257902 0.260549 0.265549 0.274392 0.281196 0.284585 0.288551 0.303659 0.316271 0.326459 0.334269 0.345052 0.346455 0.358612 0.368712 0.381883 0.398578 0.403269 0.435464 0.466781 0.469138 0.479211 0.488614 0.494493 0.524027 0.535505 0.561740 0.597308 0.609366 0.623827 0.693596 0.699364 0.732057 0.733132 0.751763 0.762911 0.785963 0.792594 0.808321 0.823615 0.835266 0.844147 0.848382 0.863231 0.872184 0.877691 0.880363 0.920040 0.947020 0.965884 0.976119 0.983632 1.005562 1.016787 1.037994 1.054731 1.068861 1.084671 1.088317 1.101950 1.124139 1.128120 1.142234 1.161475 1.166426 1.178315 1.189554 1.285507 1.292498 1.323343 1.370064 1.399635 1.506991 1.653195 1.663678 1.749900 5.093576 5.120581 5.171338 7.316772 22.376620 22.411829 22.486291 22.514566 22.555078 22.576581 22.621229 22.625752 31.437763 41.401210 41.431891 41.507219 41.530074 41.540368 191.547993 121.098051 29.117368 29.117397 29.119435 29.119577 29.117736 22.045468 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22734 0.97799 1.00574 1.13579 0.61230 1.79780 1.79656 1.79639 0.21000 0.20902 0.20913 0.70033 0.69502 0.69192 0.52728 0.36297 0.37527 1.13239 0.85938 0.94405 0.90866 1.31429 1.02946 1.07126 0.47543 0.24477 0.28097 1.13242 0.85932 0.94679 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0.11521 0.22125 0.50116 0.19504 0.50514 0.22267 0.51015 0.22803 0.50199 0.21727 0.49992 0.20397 0.51604 0.25850 0.51149 0.25799 0.51167 0.25791 0.51629 0.25923 0.50705 0.27733 0.50959 0.24322 0.50958 0.27177 0.50682 0.27692 0.50840 0.25686 0.51330 0.27076 0.46174 0.15971 0.48744 0.17230 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 25 26 27 28 29 30 31 32 S O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H 0.928086 -0.260650 -0.258528 -0.548441 -0.570194 -0.247453 -0.604820 -0.620387 0.023792 -0.630001 -0.262564 -0.265735 0.245792 -0.660371 -0.661265 0.303795 0.272192 0.261816 0.280741 0.296119 0.225454 0.230517 0.230425 0.224484 0.215615 0.247192 0.218651 0.216257 0.234740 0.215939 0.378551 0.340251 0.00000 -1.56957606e+00 1.07397157e+00 -4.88256347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9895 2.7298 -1.2410 4.9907 -103.4571 -94.7215 -109.9162 1.8438 -9.6140 3.4958 -0.7588 7.9768 -7.2179 1.8438 -9.6140 3.4958 -112.7470 73.3919 -104.7402 -49.0697 18.1191 -133.6354 -66.1586 23.4737 -38.8280 -1.0232 -4667.6191 -1227.4035 -744.9376 -213.4776 -840.3265 -9.2674 -93.7346 -487.5288 -124.5073 -956.8608 -1158.7428 -318.3672 -47.4746 -116.3957 -28.9009 0 -1142.8400842 9.577E-9 7.89E-5 -0.5641823,5.9305282,-5.3663459,1.3708409,-7.1477648,2.5990688 C01 [X(C8H17N1O5S1)] -1.5695761 1.0739716 -0.4882563 @ -0.000244155 0.000408326 -0.000064379 0.000025982 0.000055751 0.000043892 -0.000079513 -0.000079147 -0.000003648 -0.000049171 -0.000327688 0.000136901 0.000025822 0.000019114 -0.000084460 0.000039636 0.000033345 0.000103750 0.000034900 -0.000003624 0.000008769 0.000296308 -0.000179180 -0.000032916 -0.000087591 0.000012337 -0.000079301 0.000068432 0.000014628 0.000030601 0.000018278 0.000014017 -0.000040029 0.000068567 0.000011304 0.000047293 0.000023079 -0.000080910 -0.000102841 0.000012827 -0.000051614 0.000005480 -0.000041639 0.000000080 -0.000022124 -0.000029601 -0.000006352 0.000017444 0.000003811 -0.000008577 -0.000002228 0.000027152 0.000025710 -0.000022163 -0.000027821 0.000004580 0.000033404 -0.000014566 0.000031940 -0.000015966 -0.000002497 -0.000025368 0.000034887 0.000002023 -0.000009460 0.000004462 -0.000017297 -0.000013696 -0.000022276 0.000022559 0.000032741 0.000028230 -0.000020577 -0.000002442 -0.000001639 -0.000007948 0.000006656 0.000021775 -0.000012587 0.000037761 -0.000010921 0.000007384 0.000028739 -0.000030924 -0.000012867 0.000009414 0.000015331 0.000007845 0.000042481 -0.000002455 -0.000061831 0.000007118 -0.000020191 0.000025057 -0.000007986 0.000026243 222.15429999999986 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290013 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20284.inp" -scrdir="/scratch/" chk=000290013-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 000290013 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000454 0.000102 0.125906 0.030414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.247731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.7381913109 192 440 192 64 64 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 32 32 32 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 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149830 0.000000 4.163229 2.440103 0.000000 1.635065 3.240046 4.366850 0.000000 1.651428 3.634444 5.175960 2.850997 0.000000 4.078433 7.198920 7.663432 4.526794 4.588146 0.000000 3.137589 6.132101 7.248537 3.883878 2.813102 2.343273 0.000000 1.967862 2.368579 2.469520 2.932189 2.936850 5.517188 4.877861 0.000000 2.827215 1.441927 1.462968 2.993138 3.855902 6.580273 5.960848 1.530255 0.000000 1.968113 4.974811 5.340209 2.924382 2.891948 2.406493 2.473245 3.118534 4.281159 0.000000 4.021613 1.488367 3.292229 3.495255 4.536107 7.904713 6.852939 3.669344 2.473047 5.883339 0.000000 4.958580 2.940659 1.488890 5.473786 5.611217 8.556028 7.927085 3.093941 2.505382 6.160136 3.968941 0.000000 2.960249 6.109881 6.792667 3.640694 3.323932 1.266820 1.368233 4.517501 5.624096 1.537856 6.874254 7.602971 0.000000 5.329810 2.523505 3.300877 4.756028 5.981382 9.155724 8.287498 4.593035 3.141002 7.077079 1.533845 3.877677 8.188410 0.000000 5.389074 4.143705 2.499687 6.203242 6.018872 8.521107 8.081120 3.429501 3.452136 6.175121 5.353290 1.534305 7.651255 5.387728 0.000000 2.459990 2.549707 2.954778 3.692253 2.781303 5.979071 5.028023 1.100342 2.218030 3.616765 4.006970 3.048860 4.887590 4.958366 3.240933 0.000000 2.497946 3.355299 2.696864 3.434559 3.657233 5.260303 5.070196 1.101334 2.202162 2.916893 4.575296 3.387925 4.438795 5.337690 3.332610 1.842850 0.000000 2.902007 2.115555 2.032498 2.514606 4.215458 6.319925 5.949885 2.183670 1.107366 4.207027 2.553988 3.385454 5.487377 3.161634 4.306997 3.114456 2.589208 0.000000 2.478648 5.191746 5.331165 3.770618 3.116242 2.964635 2.964349 3.056139 4.449672 1.103549 6.306311 5.934200 2.189980 7.442876 5.702765 3.320981 2.691031 4.601753 0.000000 2.487352 5.188485 5.201991 2.949897 3.778541 2.581592 3.341942 3.343022 4.273270 1.099561 5.977509 6.206243 2.178160 7.026375 6.233088 4.089427 2.918230 3.970981 1.826051 0.000000 4.411317 2.046586 4.211496 3.977673 4.539562 8.294899 6.964429 4.294973 3.336857 6.359611 1.102457 4.644427 7.196766 2.191498 6.012492 4.418073 5.305389 3.547747 6.777253 6.603996 0.000000 3.698005 2.111523 3.684136 2.764048 4.426702 7.285348 6.390231 3.759952 2.665329 5.452825 1.107919 4.657443 6.342290 2.202181 5.939621 4.319798 4.567132 2.308843 6.045878 5.441867 1.794304 0.000000 4.725915 2.451971 2.129417 5.329901 5.077943 8.537601 7.612315 3.042191 2.553084 6.139221 3.573371 1.105883 7.479118 3.705504 2.207147 2.710643 3.636472 3.583149 5.925216 6.359857 4.022242 4.405184 0.000000 5.926737 3.570976 2.062784 6.258986 6.602141 9.556666 8.957019 4.119441 3.274995 7.176054 4.280626 1.104055 8.623772 3.779988 2.181324 4.129391 4.392699 3.990280 6.996604 7.149070 4.956052 5.039408 1.790174 0.000000 6.069420 3.465565 4.344708 5.266167 6.694029 9.765071 8.890264 5.563897 4.123901 7.823539 2.170229 4.966420 8.832517 1.106418 6.478176 5.968998 6.309255 3.961961 8.290764 7.736164 2.540230 2.536015 4.790056 4.785715 0.000000 5.359625 2.823991 2.742577 4.767049 6.269867 9.009327 8.412504 4.430998 2.901485 6.917020 2.191582 3.556956 8.132872 1.103339 4.988870 4.958221 4.978032 2.751651 7.262992 6.716702 3.112010 2.565586 3.708258 3.388917 1.792415 0.000000 5.875538 2.791777 3.456003 5.551277 6.348994 9.839263 8.849863 4.910754 3.548972 7.654668 2.187467 3.589522 8.811844 1.104200 5.120678 5.064917 5.682719 3.861576 7.890319 7.691164 2.532466 3.118989 3.291514 3.322247 1.791098 1.788766 0.000000 6.284425 4.861612 3.450113 7.170253 6.719066 9.435770 8.878505 4.362107 4.396517 7.098499 6.049688 2.177540 8.533843 5.997678 1.106443 3.970619 4.341477 5.313923 6.547297 7.237292 6.592919 6.756006 2.581003 2.500719 7.073034 5.691435 5.545458 0.000000 5.851616 4.800559 2.709352 6.543539 6.701276 8.686985 8.535141 3.912103 3.861147 6.421975 5.896517 2.180916 7.941916 5.794471 1.103784 3.973284 3.548974 4.501568 5.968451 6.303187 6.683002 6.366286 3.115903 2.546294 6.844107 5.200425 5.628154 1.790783 0.000000 4.743463 4.113852 2.848714 5.783709 5.287313 7.664442 7.207603 2.870925 3.378584 5.353913 5.482623 2.199465 6.790528 5.810831 1.104938 2.544417 2.685922 4.265086 4.769065 5.519368 6.087280 5.973898 2.551740 3.110723 6.913864 5.487983 5.649661 1.786946 1.790446 0.000000 2.636700 5.384046 6.716878 3.548759 1.883833 3.259564 1.037356 4.344745 5.393427 2.627987 6.138276 7.289745 2.094888 7.607311 7.529595 4.356739 4.731708 5.513144 3.020317 3.608083 6.157365 5.788705 6.866674 8.311911 8.229615 7.825638 8.096179 8.274160 8.089711 6.684642 0.000000 4.115987 7.051454 8.251936 4.701403 3.668437 2.590351 1.020211 5.892587 6.942983 3.407940 7.689727 8.933321 2.057366 9.150592 9.091231 6.019258 6.084997 6.894909 3.881565 4.183753 7.730193 7.185325 8.589876 9.959524 9.694628 9.314685 9.731651 9.872713 9.549820 8.205402 1.792036 0.000000 C8H17NO5S 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 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,11,12,10,8,13,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:7.3,10.1,11.1,12.1/rA:32SOOO1O1O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s2s3s8;s1;s2;s3;s6s7s10;s11;s12;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8760808 0.2504810 0.2181736 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= 8256 NPrTT= 40835 LenC2= 7336 LenP2D= 23070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1142.16038301305 -1142.26214098116 -0.101757968110 -1142.22716043381 0.034980547351 -1140.24166967379 1.985490760020 -1140.24177573251 -0.000106058722 -1140.76477303391 -0.522997301399 -1138.08077405189 2.683998982021 -1136.73852474724 1.342249304645 -1142.50482570372 -5.766300956479 -1139.47289454298 3.031931160743 -1142.57407346286 -3.101178919886 -1142.69976257336 -0.125689110497 -1142.81608549653 -0.116322923174 -1142.83875525451 -0.022669757976 -1142.83971304317 -0.000957788660 -1142.84007583386 -0.000362790684 -1142.84010474167 -0.000028907811 -1142.84010985285 -0.000005111183 -1142.84011269601 -0.000002843158 -1142.84011312121 -0.000000425205 -1142.84011316760 -0.000000046392 -1142.84011317266 -0.000000005053 -1142.84011317362 -0.000000000960 -1142.84011317366 -0.000000000045 -1142.84011317365 0.000000000010 -1142.84011317 25 1.138361424653e+03 -5.134484998862e+03 1.630545269725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.27D-15 1.01D-09 XBig12= 2.95D+02 9.50D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.27D-15 1.01D-09 XBig12= 2.00D+02 2.82D+00. 96 vectors produced by pass 2 Test12= 8.27D-15 1.01D-09 XBig12= 5.78D-01 1.38D-01. 96 vectors produced by pass 3 Test12= 8.27D-15 1.01D-09 XBig12= 2.48D-04 1.60D-03. 63 vectors produced by pass 4 Test12= 8.27D-15 1.01D-09 XBig12= 2.18D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 8.27D-15 1.01D-09 XBig12= 3.45D-12 3.02D-07. 3 vectors produced by pass 6 Test12= 8.27D-15 1.01D-09 XBig12= 5.07D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.558 1.806 130.882 2.431 -4.025 115.917 292.034 -1.759 237.079 10.294 -6.483 282.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742S 2018-04-12T20:54:22.000+02:00 -88.29597 -18.78289 -18.78240 -18.77240 -18.77174 -18.75160 -14.02602 -10.02831 -10.02201 -9.97022 -9.96965 -9.95457 -9.94892 -9.90243 -9.89086 -7.88825 -5.90828 -5.90616 -5.90520 -0.98155 -0.97109 -0.96089 -0.92312 -0.88350 -0.83859 -0.75126 -0.72264 -0.69569 -0.68338 -0.62648 -0.58742 -0.57575 -0.55192 -0.53305 -0.50025 -0.47963 -0.47772 -0.45893 -0.45588 -0.44152 -0.42999 -0.41747 -0.40624 -0.40521 -0.38921 -0.38409 -0.37818 -0.37413 -0.36214 -0.35377 -0.35188 -0.33974 -0.33186 -0.31887 -0.30166 -0.27094 -0.26046 -0.25191 -0.25013 -0.24569 -0.23962 -0.23545 -0.22896 -0.21965 -0.09916 -0.05618 -0.04157 -0.02094 -0.01020 0.04091 0.05350 0.05896 0.07813 0.08622 0.09163 0.09641 0.10414 0.10889 0.11163 0.12470 0.12863 0.13857 0.14090 0.14993 0.15299 0.16539 0.16885 0.17068 0.17655 0.18675 0.19104 0.20090 0.20855 0.21855 0.22116 0.23565 0.25229 0.25790 0.26056 0.26554 0.27441 0.28120 0.28461 0.28857 0.30364 0.31626 0.32646 0.33426 0.34502 0.34645 0.35859 0.36869 0.38188 0.39859 0.40324 0.43547 0.46674 0.46912 0.47924 0.48866 0.49453 0.52400 0.53551 0.56172 0.59730 0.60935 0.62384 0.69358 0.69935 0.73205 0.73314 0.75177 0.76290 0.78597 0.79260 0.80833 0.82358 0.83525 0.84413 0.84837 0.86321 0.87219 0.87768 0.88034 0.92007 0.94703 0.96589 0.97613 0.98364 1.00557 1.01678 1.03800 1.05473 1.06886 1.08466 1.08831 1.10195 1.12414 1.12812 1.14222 1.16146 1.16643 1.17831 1.18957 1.28551 1.29248 1.32334 1.37006 1.39964 1.50699 1.65321 1.66368 1.74992 5.09358 5.12057 5.17136 7.31678 22.37662 22.41183 22.48629 22.51456 22.55508 22.57659 22.62122 22.62574 31.43776 41.40121 41.43189 41.50722 41.53007 41.54037 191.54800 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 25 26 27 28 29 30 31 32 S O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H 0.927992 -0.260711 -0.258607 -0.548433 -0.570181 -0.247456 -0.604770 -0.620202 0.023601 -0.630005 -0.262536 -0.265430 0.245734 -0.660495 -0.661354 0.303760 0.272160 0.261886 0.280751 0.296125 0.225469 0.230532 0.230320 0.224434 0.215655 0.247265 0.218668 0.216282 0.234769 0.215978 0.378550 0.340248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O O N C C C C C C C C 0.927992 -0.260711 -0.258607 -0.548433 -0.570181 -0.247456 0.114028 -0.044283 0.285487 -0.053129 0.193465 0.189324 0.245734 0.021094 0.005676 0.00000 1.56652363e+00 1.03231165e+00 5.80129790e-01 1.92558250e+02 1.80582934e+00 1.30882416e+02 2.43063269e+00 -4.02489068e+00 1.15916921e+02 -4.1839 -0.0012 -0.0009 0.0010 4.2209 12.5854 25.9400 37.4062 46.3043 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8893 37.3512 46.2804 48.8955 58.1170 70.3922 83.9140 96.7392 117.7230 137.2004 192.1585 195.1456 215.3684 228.8860 235.3954 271.3671 278.1828 289.7629 307.6284 349.4791 361.7650 407.8789 446.7482 479.9253 516.8811 528.2563 552.4967 604.5137 622.5010 675.6621 752.5268 771.7106 778.7583 803.2054 804.5514 820.2692 845.0047 850.1809 890.0760 918.2649 939.9658 980.1547 1014.6393 1035.7613 1073.7893 1086.5605 1091.5710 1119.7199 1129.4737 1140.7993 1155.1236 1176.7252 1191.8944 1220.5404 1264.9515 1268.9445 1325.9969 1343.9419 1351.2214 1353.1150 1371.5650 1376.8502 1385.8657 1391.5891 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