Gaussian 09 GINC-KIMIK2065 CBGUSER 000294515 EM64L-G09RevD.01 17-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 173.51079999999996 0 1 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17610.inp" -scrdir="/scratch/" chk=000294515.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 000294515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 8 18 9 19 9 10 7 10 15 8 9 12 13 14 11 16 17 1.7694 1.4241 0.9962 1.3619 0.9995 1.21 1.2169 1.47 1.3961 1.0241 1.5483 1.534 1.134 1.1093 1.1052 1.5173 1.1105 1.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 10 6 6 6 8 8 9 2 2 2 7 7 13 3 3 4 5 5 6 1 1 1 10 10 16 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 10 15 15 8 9 12 9 12 12 7 13 14 13 14 14 4 7 7 6 11 11 10 16 17 16 17 17 110.3397 113.1848 120.5443 115.7623 123.5024 110.2236 107.9433 109.7943 108.9091 110.7144 109.1985 110.9743 103.3302 110.3243 110.9757 111.2528 109.7134 121.3696 110.2524 128.3589 121.5924 122.2895 116.0952 111.8249 109.1201 108.6488 110.8032 109.1665 107.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 10 10 10 15 15 15 7 7 15 15 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 5 5 5 6 6 6 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 7 13 14 4 7 8 9 12 8 9 12 5 11 5 11 2 13 14 2 13 14 2 13 14 3 4 3 4 3 4 1 16 17 1 16 17 63.7481 -177.251 -60.0294 3.002 -178.4611 130.3437 -110.8198 8.1211 -44.8062 74.0303 -167.0288 -0.7101 -179.0044 174.0505 -4.2438 51.6412 -62.6527 174.8863 -66.6037 179.1025 56.6414 173.3194 59.0255 -63.4355 104.4814 -77.1118 -135.8479 42.5589 -14.8381 163.5687 140.4354 -97.5863 20.1792 -41.2833 80.6951 -161.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3467 LenP2D= 11915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00132 0.00599 0.00761 0.01057 0.01788 0.01853 0.02191 0.03571 0.04211 0.04749 0.05147 0.05941 0.06040 0.06743 0.06818 0.07020 0.11715 0.13993 0.14551 0.15263 0.15958 0.16161 0.17069 0.18451 0.18629 0.19852 0.21854 0.23062 0.23615 0.24045 0.25454 0.26598 0.27890 0.28971 0.31074 0.32140 0.32527 0.32716 0.33093 0.33769 0.35749 0.38481 0.43633 0.44459 0.46353 0.47742 0.49020 0.51388 0.84835 0.97089 RFO step: Lambda=-5.10774012D-08. 1 2 0.00087728 0.00000051 0.00000042 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.57735 2.76980 1.88121 2.61583 1.88338 2.37522 2.39834 2.77389 2.59516 1.94054 2.91911 2.90744 2.09090 2.08127 2.09469 2.88794 2.07796 2.07826 1.86552 1.92462 2.12340 2.05163 2.10210 1.92557 1.91659 1.86389 1.91884 1.94599 1.89191 1.93424 1.84499 1.94692 1.90849 1.91939 1.90809 2.14011 1.95674 2.18629 2.16868 2.05033 2.06417 2.01281 1.85400 1.85302 1.91197 1.90948 1.92046 1.21862 -2.99857 -0.92633 0.03144 -3.10031 2.24838 -1.91709 0.13075 -0.77564 1.34207 -2.89328 0.02531 -3.11294 3.04599 -0.09227 0.98649 -1.04057 -3.13589 -1.12988 3.12624 1.03092 3.05456 1.02750 -1.06782 1.27128 -1.86015 -2.89016 0.26159 -0.75898 2.39277 -3.12587 -1.03599 1.07057 0.01261 2.10249 -2.07413 0.00003 -0.00005 -0.00001 0.00002 0.00000 -0.00007 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00019 -0.00006 -0.00003 -0.00004 -0.00003 -0.00009 0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00018 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00016 0.00015 0.00009 -0.00011 0.00004 -0.00003 0.00000 0.00007 -0.00005 0.00005 -0.00003 0.00004 0.00008 0.00003 -0.00004 -0.00006 -0.00006 0.00017 -0.00009 -0.00007 0.00004 -0.00001 -0.00003 0.00004 -0.00009 -0.00004 0.00009 0.00005 -0.00006 0.00020 0.00022 0.00022 0.00000 -0.00005 0.00073 0.00064 0.00064 0.00043 0.00034 0.00034 -0.00016 -0.00010 0.00013 0.00020 -0.00005 -0.00015 -0.00002 0.00001 -0.00009 0.00004 0.00005 -0.00005 0.00008 0.00005 0.00000 -0.00002 -0.00008 -0.00001 -0.00006 -0.00058 -0.00060 -0.00059 -0.00064 -0.00066 -0.00065 0.00006 -0.00013 -0.00004 0.00004 0.00000 -0.00006 0.00005 -0.00006 -0.00003 0.00002 -0.00004 0.00015 0.00006 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00012 0.00001 0.00008 -0.00006 -0.00004 -0.00005 -0.00007 0.00010 -0.00004 0.00010 -0.00004 -0.00008 -0.00003 0.00011 0.00005 -0.00002 -0.00004 0.00003 -0.00012 0.00009 0.00005 0.00005 -0.00011 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00012 0.00087 0.00087 0.00088 0.00003 0.00019 0.00005 -0.00008 -0.00011 0.00022 0.00009 0.00006 0.00029 0.00020 0.00012 0.00002 -0.00016 -0.00012 -0.00009 -0.00002 0.00002 0.00005 -0.00001 0.00004 0.00006 -0.00175 -0.00159 -0.00188 -0.00172 -0.00181 -0.00164 0.00103 0.00095 0.00108 0.00111 0.00104 0.00117 0.00024 -0.00019 -0.00007 0.00000 -0.00002 -0.00015 0.00005 -0.00008 -0.00007 0.00003 0.00001 0.00033 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00017 0.00017 -0.00017 0.00001 -0.00008 -0.00007 0.00017 -0.00009 0.00016 -0.00008 -0.00004 0.00006 0.00014 0.00001 -0.00008 -0.00009 0.00019 -0.00022 0.00002 0.00010 0.00004 -0.00014 -0.00006 -0.00009 -0.00002 0.00008 0.00004 0.00006 0.00107 0.00110 0.00110 0.00003 0.00015 0.00078 0.00056 0.00053 0.00065 0.00043 0.00040 0.00013 0.00010 0.00025 0.00022 -0.00021 -0.00027 -0.00012 -0.00001 -0.00007 0.00009 0.00004 -0.00001 0.00014 -0.00170 -0.00159 -0.00191 -0.00179 -0.00182 -0.00171 0.00045 0.00035 0.00049 0.00048 0.00038 0.00052 3.57759 2.76962 1.88114 2.61583 1.88335 2.37507 2.39839 2.77382 2.59508 1.94057 2.91912 2.90777 2.09089 2.08127 2.09470 2.88795 2.07796 2.07825 1.86556 1.92479 2.12357 2.05147 2.10210 1.92548 1.91652 1.86405 1.91875 1.94615 1.89184 1.93420 1.84505 1.94706 1.90851 1.91931 1.90799 2.14030 1.95653 2.18631 2.16878 2.05037 2.06403 2.01275 1.85391 1.85299 1.91205 1.90952 1.92051 1.21969 -2.99747 -0.92523 0.03148 -3.10016 2.24916 -1.91653 0.13128 -0.77499 1.34250 -2.89288 0.02544 -3.11284 3.04624 -0.09205 0.98628 -1.04084 -3.13601 -1.12990 3.12618 1.03100 3.05460 1.02749 -1.06768 1.26958 -1.86174 -2.89207 0.25980 -0.76080 2.39106 -3.12542 -1.03565 1.07106 0.01309 2.10286 -2.07361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.003206 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.263072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 8 18 9 19 9 10 7 10 15 8 9 12 13 14 11 16 17 1.8931 1.4657 0.9955 1.3842 0.9966 1.2569 1.2691 1.4679 1.3733 1.0269 1.5447 1.5386 1.1065 1.1014 1.1085 1.5282 1.0996 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 8 9 7 7 10 6 6 6 8 8 9 2 2 2 7 7 13 3 3 4 5 5 6 1 1 1 10 10 16 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 18 19 10 15 15 8 9 12 9 12 12 7 13 14 13 14 14 4 7 7 6 11 11 10 16 17 16 17 17 106.8867 110.2728 121.6621 117.5499 120.4412 110.3268 109.8127 106.7928 109.9415 111.4971 108.3987 110.8238 105.7104 111.5501 109.3485 109.9731 109.3253 122.6191 112.1132 125.265 124.2562 117.4754 118.2681 115.3255 106.2263 106.17 109.548 109.4051 110.0342 -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 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 18 18 18 19 19 10 10 10 15 15 15 7 7 15 15 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 5 5 5 6 6 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 7 13 14 4 7 8 9 12 8 9 12 5 11 5 11 2 13 14 2 13 14 2 13 14 3 4 3 4 3 4 1 16 17 1 16 69.8217 -171.8055 -53.0747 1.8014 -177.6345 128.8229 -109.8411 7.4914 -44.441 76.8949 -165.7725 1.4503 -178.3583 174.5222 -5.2864 56.5217 -59.6202 -179.6735 -64.7376 179.1205 59.0672 175.0134 58.8715 -61.1818 72.8392 -106.5789 -165.594 14.988 -43.4863 137.0956 -179.0992 -59.3581 61.3392 0.7225 120.4637 -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 0 173.51079999999996 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.098989 0.000000 5.351999 4.287810 0.000000 5.039731 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22406 0.97369 1.01216 1.08350 0.92015 1.80305 1.80237 1.78326 0.22744 0.22734 0.22862 0.92525 0.91900 0.67923 0.97765 0.93712 0.52668 1.13228 0.85956 0.94167 0.89480 1.30240 1.17780 0.98320 0.49759 0.42401 0.21915 1.13233 0.85939 0.95521 0.87072 1.24332 1.00107 1.21836 0.48074 0.19404 0.43207 1.13244 0.85924 0.97252 0.82795 1.04428 1.29680 1.07471 0.33433 0.45266 0.22562 1.13244 0.85924 0.97266 0.83740 1.31670 1.03235 1.06182 0.44034 0.33811 0.22735 1.15916 0.83119 0.82394 0.70797 0.93510 1.13547 1.03958 0.08740 0.42256 0.22748 1.17430 0.81413 0.73093 0.60895 0.79998 0.87942 0.93412 -0.00429 0.04149 0.20073 1.17439 0.81424 0.74380 0.62466 0.93853 0.90207 0.75766 0.18882 0.16295 0.06257 1.17461 0.81390 0.81358 0.20694 0.76065 0.85636 0.84189 0.14923 0.08362 0.10166 1.17450 0.81420 0.79629 0.18394 0.88570 0.76896 0.85527 0.02640 0.12253 0.06011 1.17429 0.81408 0.72558 0.84546 0.93858 0.97485 0.75401 0.19907 0.27194 0.04506 0.48922 0.22284 0.51141 0.24837 0.51509 0.27798 0.48078 0.18164 0.50215 0.21441 0.49886 0.20483 0.47319 0.15538 0.46817 0.15005 1.0009 -0.3787 -0.2834 1.1070 -66.3235 -67.6581 -80.0289 -8.1065 -3.9827 -4.7153 5.0134 3.6787 -8.6921 -8.1065 -3.9827 -4.7153 18.9112 -87.0162 -22.2014 7.3946 -17.7628 -27.3614 21.6797 -7.7736 -16.2019 0.4809 -1679.5627 -513.9602 -565.3128 35.1903 103.6321 -38.7764 -68.6971 64.7238 -31.5379 -370.9676 -424.6732 -197.8138 -20.2110 17.9396 39.8002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.51079999999996 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.790528 0.000000 5.478556 4.333506 0.000000 5.791817 2.850048 2.317691 0.000000 4.073803 5.000036 3.607511 5.030688 0.000000 3.030253 2.885348 3.007611 3.375873 2.336415 0.000000 4.472504 2.478765 2.426246 2.485960 2.865361 1.467880 0.000000 5.066537 1.465716 3.748381 2.841288 4.083741 2.473089 1.544726 0.000000 5.157325 2.998040 1.384236 1.256912 3.812479 2.460240 1.538553 2.524774 0.000000 2.897271 4.200639 3.533548 4.547176 1.269146 1.373298 2.481306 3.607625 3.457652 0.000000 1.893052 5.097756 4.753262 5.699913 2.394978 2.491854 3.867498 4.816794 4.728956 1.528232 0.000000 5.044373 3.442934 2.568218 3.250260 2.371008 2.077833 1.106458 2.205242 2.160094 2.515003 4.034813 0.000000 5.007275 2.058040 4.570377 3.928220 4.015662 2.716956 2.174050 1.101358 3.478974 3.590147 4.685185 2.528484 0.000000 6.154568 2.137887 3.959135 2.860595 4.768493 3.430551 2.187376 1.108462 2.760660 4.499407 5.814964 2.556287 1.802689 0.000000 2.487417 2.542841 3.624871 3.500459 3.245708 1.026890 2.145586 2.681711 2.898172 2.090321 2.659475 2.989913 2.927508 3.730074 0.000000 2.440518 5.633799 5.638864 6.553752 2.703909 3.208190 4.488455 5.264189 5.557759 2.160829 1.099608 4.514189 4.905750 6.257194 3.397113 0.000000 2.439820 5.928141 4.839420 6.102061 2.714726 3.197073 4.493577 5.636558 5.101129 2.159119 1.099770 4.588670 5.624157 6.579911 3.423738 1.802001 0.000000 5.250445 0.995494 4.031961 2.146696 5.427418 3.284745 2.711408 1.996752 2.676653 4.654191 5.594555 3.721502 2.871572 2.337673 2.964124 6.263184 6.302720 0.000000 6.121651 4.888499 0.996640 2.410485 4.549479 3.869423 3.301347 4.477735 1.966068 4.438906 5.546538 3.522396 5.392794 4.581219 4.347170 6.491601 5.531576 4.405758 0.000000 1.2103248 0.5558900 0.4803865 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3456 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1010.04120289490 -1009.87240641540 0.168796479500 -1010.20655558891 -0.334149173505 -1010.23464164914 -0.028086060231 -1010.30133708442 -0.066695435284 -1010.30344659126 -0.002109506845 -1010.30375923018 -0.000312638915 -1010.30388390672 -0.000124676542 -1010.30388920806 -0.000005301339 -1010.30390059957 -0.000011391514 -1010.30390066640 -0.000000066830 -1010.30390074393 -0.000000077527 -1010.30390082910 -0.000000085165 -1010.30390085301 -0.000000023916 -1010.30390085389 -0.000000000872 -1010.30390085387 0.000000000011 -1010.30390085388 -0.000000000010 -1010.30390085387 0.000000000019 -1010.30390085 18 1.007222375254e+03 -3.846746783458e+03 1.098151785434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93777233e-01 -1.49010392e-01 -1.11508324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002545767 -0.006357163 0.045603758 0.001878332 0.008705692 0.029672534 -0.005404030 -0.024006045 -0.017372492 0.030711659 0.012923894 0.065102117 -0.006818746 -0.027873885 -0.064591249 -0.000053125 0.001359596 -0.005805685 0.000498047 0.000571652 -0.013327089 -0.002989970 0.002999485 -0.013668933 -0.022656197 -0.000704569 -0.053724610 0.015696810 0.024645120 0.052528885 -0.017023348 0.009663979 -0.037334409 -0.000968024 0.004758329 0.019337090 0.000660840 -0.007428214 -0.003479440 0.000922027 -0.003013958 -0.005692311 -0.002757557 -0.000310037 0.000612897 0.002723222 -0.003755241 0.001040402 0.009513699 0.002852664 0.002061448 -0.000788080 0.000245758 -0.001769521 -0.000599789 0.004722947 0.000806609 0.065102117 0.020611138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.32278620302 -1010.32282637248 -0.000040169460 -1010.32282569731 0.000000675171 -1010.32282669606 -0.000000998751 -1010.32282681690 -0.000000120839 -1010.32282685770 -0.000000040808 -1010.32282685801 -0.000000000310 -1010.32282685806 -0.000000000043 -1010.32282685806 -0.000000000004 -1010.32282685807 -0.000000000006 -1010.32282686 10 1.006654120977e+03 -3.824928873769e+03 1.087557791240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -100.709316 -18.840500 -18.800531 -18.770098 -18.757662 -14.052289 -10.068725 -10.028298 -9.980854 -9.978018 -9.967394 -9.187932 -7.013627 -7.000450 -6.999538 -1.050125 -0.972344 -0.969744 -0.939959 -0.873490 -0.788817 -0.727260 -0.659849 -0.634679 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-0.24631 0.04295 -0.02272 0.51787 -0.02757 -0.11771 0.20983 0.43400 -0.33865 0.16303 0.05185 -0.48703 0.00258 -0.00185 -0.00079 -0.00209 -0.00827 0.01482 0.00047 -0.00160 0.00068 0.00649 -0.02558 -0.00632 0.01370 0.00730 -0.00034 0.00000 0.00038 -0.00003 0.00008 -0.00013 -0.00029 -0.00051 -0.00020 0.00168 0.00011 0.00060 0.00001 0.00001 -0.00010 0.00006 0.00770 -0.00001 0.00543 -0.00362 -0.00733 0.00363 -0.02339 0.01058 -0.05799 0.06227 -0.04345 0.04636 -0.03741 -0.00305 -0.03176 -0.01317 -0.01042 0.00971 0.04897 0.02325 0.02013 0.04991 0.05198 0.05666 0.00603 -0.01415 -0.00296 0.00168 -0.01446 0.00752 0.04883 -0.02458 -0.00410 -0.03309 -0.06702 1.29143 0.15013 0.26261 0.16204 -0.25951 -0.63356 0.15968 -0.26157 0.08885 -0.00178 -0.08587 -0.30076 -0.47967 -0.33836 -0.37767 -0.19537 0.00423 -0.01312 0.10896 -0.09496 0.17889 0.04229 -0.27341 -0.47153 0.30182 -0.03689 0.43433 -0.60943 -0.08219 0.23514 0.09265 -0.08234 0.15443 -0.13119 0.17837 0.02865 0.05996 -0.03310 0.14187 -0.28875 -0.12074 0.02819 -0.35145 -0.26596 -0.65831 1.31810 -0.52372 0.25028 -0.42617 0.54070 -0.47156 -0.23679 -0.90797 -0.39051 -0.62099 -0.17651 -0.05818 -0.25718 -0.05087 -0.33505 0.39909 -0.21863 -0.01352 -0.36923 0.31956 0.22036 -0.27642 0.20170 0.31546 -0.00591 0.00219 0.00995 0.00005 0.00012 -0.00164 -0.06729 -0.00404 -0.06098 0.01779 -0.00378 -0.00783 -0.00374 0.01072 -0.00007 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22403 0.97418 1.01192 1.08442 0.92675 1.80213 1.80100 1.78410 0.22771 0.22792 0.22916 0.91066 0.89609 0.68171 0.98321 0.94210 0.61726 1.13235 0.85950 0.94541 0.91076 1.26591 1.19355 0.97838 0.46948 0.42863 0.26140 1.13237 0.85934 0.95800 0.88357 1.22557 0.99212 1.22745 0.44883 0.19373 0.45686 1.13254 0.85917 0.97534 0.85457 1.03683 1.30538 1.03387 0.28416 0.46165 0.30521 1.13255 0.85916 0.97586 0.86401 1.29189 1.04971 1.02729 0.45147 0.37001 0.23628 1.15916 0.83115 0.82734 0.69615 0.94077 1.14312 1.02970 0.08257 0.44419 0.20204 1.17429 0.81408 0.73398 0.59121 0.80005 0.87261 0.95000 -0.00403 0.03668 0.19122 1.17440 0.81423 0.74023 0.64405 0.94073 0.91154 0.73546 0.19467 0.15905 0.05455 1.17471 0.81393 0.81369 0.23602 0.78724 0.85154 0.77430 0.11819 0.08989 0.14287 1.17454 0.81423 0.79666 0.19960 0.88509 0.75164 0.84947 0.04668 0.13841 0.03826 1.17446 0.81403 0.73485 0.82925 0.92969 0.95729 0.71399 0.18448 0.24393 0.08206 0.49991 0.21186 0.51395 0.24394 0.51192 0.27452 0.47544 0.17599 0.50403 0.20008 0.50394 0.19869 0.47464 0.15384 0.47006 0.14266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O O N C C C C C H H H H H H H H -0.068173 -0.445369 -0.377854 -0.248716 -0.258230 -0.356179 -0.160092 -0.368918 0.197617 0.305425 -0.664032 0.288222 0.242109 0.213560 0.348567 0.295891 0.297373 0.371519 0.387281 0.00000 2.74197584e-01 -6.12033975e-01 -1.03200809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6969 -1.5556 -0.2623 1.7247 -69.6355 -68.5548 -79.9810 -3.5323 -4.8736 -7.1620 3.0883 4.1690 -7.2573 -3.5323 -4.8736 -7.1620 -3.7409 -119.3362 -11.1685 9.0810 -28.7868 -28.4311 24.5708 -23.9111 -19.0575 3.2483 -1760.0294 -611.7161 -563.7593 166.7099 70.9286 67.2737 -142.2048 43.6853 -97.6568 -413.2409 -421.6151 -217.2637 -54.1451 10.2928 54.8779 0 -1010.3228269 3.644E-9 3.302E-5 2.2960641,3.0995302,-5.3955943,-2.6261596,-3.6233961,-5.3247475 C01 [X(C5H8Cl1N1O4)] 0.2741976 -0.612034 -0.1032008 @ 0.000008159 0.000012853 0.000026303 -0.000020064 -0.000018898 -0.000051225 -0.000010262 -0.000001676 -0.000001971 -0.000054063 0.000009682 -0.000044306 0.000001599 -0.000031517 -0.000052154 -0.000013889 -0.000020140 -0.000026515 -0.000062608 0.000062901 -0.000042664 0.000008232 0.000024672 0.000091756 0.000118056 -0.000044664 0.000084012 0.000027103 0.000009618 0.000042040 -0.000029723 -0.000012628 -0.000014642 0.000003860 -0.000015722 -0.000003034 0.000005399 0.000003422 -0.000015956 -0.000004019 -0.000000631 -0.000017925 0.000008261 0.000008361 0.000012384 0.000001140 -0.000000470 0.000007999 0.000009006 -0.000006204 0.000010910 0.000005243 0.000020460 -0.000010632 -0.000001429 0.000000580 0.000005619 173.51079999999996 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000294515 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.51079999999996 0 1 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18359.inp" -scrdir="/scratch/" chk=000294515-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 000294515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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| 0.000138 0.000043 0.029047 0.006606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.420157e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.3941484371 134 308 134 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.51079999999996 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.790527 0.000000 5.478555 4.333506 0.000000 5.791818 2.850048 2.317690 0.000000 4.073803 5.000036 3.607511 5.030687 0.000000 3.030253 2.885347 3.007611 3.375873 2.336416 0.000000 4.472504 2.478765 2.426245 2.485959 2.865361 1.467881 0.000000 5.066538 1.465717 3.748380 2.841288 4.083741 2.473089 1.544725 0.000000 5.157325 2.998039 1.384236 1.256912 3.812478 2.460239 1.538552 2.524773 0.000000 2.897271 4.200639 3.533548 4.547176 1.269147 1.373298 2.481307 3.607625 3.457652 0.000000 1.893053 5.097755 4.753262 5.699913 2.394977 2.491853 3.867498 4.816793 4.728956 1.528231 0.000000 5.044372 3.442934 2.568218 3.250260 2.371007 2.077832 1.106457 2.205242 2.160094 2.515003 4.034812 0.000000 5.007275 2.058040 4.570377 3.928220 4.015661 2.716955 2.174049 1.101359 3.478973 3.590147 4.685184 2.528483 0.000000 6.154568 2.137887 3.959135 2.860595 4.768493 3.430551 2.187376 1.108462 2.760661 4.499407 5.814964 2.556287 1.802689 0.000000 2.487417 2.542840 3.624870 3.500459 3.245708 1.026889 2.145586 2.681711 2.898171 2.090321 2.659475 2.989912 2.927507 3.730073 0.000000 2.440518 5.633798 5.638864 6.553751 2.703909 3.208189 4.488455 5.264189 5.557758 2.160829 1.099608 4.514189 4.905749 6.257194 3.397112 0.000000 2.439820 5.928140 4.839420 6.102061 2.714726 3.197074 4.493577 5.636558 5.101128 2.159119 1.099769 4.588670 5.624156 6.579911 3.423739 1.802001 0.000000 5.250445 0.995494 4.031960 2.146696 5.427418 3.284744 2.711408 1.996752 2.676654 4.654191 5.594555 3.721502 2.871573 2.337673 2.964124 6.263183 6.302720 0.000000 6.121650 4.888498 0.996639 2.410485 4.549479 3.869422 3.301347 4.477734 1.966068 4.438905 5.546537 3.522396 5.392794 4.581219 4.347169 6.491600 5.531576 4.405757 0.000000 C5H8ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.51079999999996 AuxInfo=1/0/N:11,8,7,10,9,1,6,2,5,3,4/CRV:4.3,5.3,9.1,11.1/rA:19ClOOO1O1NCCC3C3CHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s5s6;s1s10;s7;s8;s8;s6;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.2103249 0.5558900 0.4803865 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= 3741 NPrTT= 18782 LenC2= 3456 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1010.04981697162 -1009.63434607357 0.415470898055 -1010.05196001217 -0.417613938605 -1010.29547506401 -0.243515051840 -1010.30465447000 -0.009179405990 -1010.31988821772 -0.015233747718 -1010.32230200001 -0.002413782294 -1010.32276644833 -0.000464448319 -1010.32280574491 -0.000039296582 -1010.32280937123 -0.000003626314 -1010.32282862071 -0.000019249479 -1010.32282862914 -0.000000008431 -1010.32282872585 -0.000000096715 -1010.32282878037 -0.000000054518 -1010.32282881636 -0.000000035985 -1010.32282881707 -0.000000000719 -1010.32282881708 -0.000000000006 -1010.32282881709 -0.000000000006 -1010.32282881709 -0.000000000002 -1010.32282882 19 1.006654077076e+03 -3.824928609019e+03 1.087557554689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.82D-15 1.67D-09 XBig12= 1.43D+02 4.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.82D-15 1.67D-09 XBig12= 6.37D+01 2.38D+00. 57 vectors produced by pass 2 Test12= 6.82D-15 1.67D-09 XBig12= 4.26D-01 9.29D-02. 57 vectors produced by pass 3 Test12= 6.82D-15 1.67D-09 XBig12= 5.83D-04 3.15D-03. 44 vectors produced by pass 4 Test12= 6.82D-15 1.67D-09 XBig12= 9.15D-08 3.07D-05. 5 vectors produced by pass 5 Test12= 6.82D-15 1.67D-09 XBig12= 8.75D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.67D-09 XBig12= 1.39D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.981 -4.602 87.552 -3.010 8.671 67.833 137.373 -18.067 183.571 -9.952 42.080 115.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.900S 2018-04-17T13:10:25.000+02:00 -100.70933 -18.84050 -18.80052 -18.77010 -18.75767 -14.05229 -10.06872 -10.02831 -9.98085 -9.97802 -9.96739 -9.18794 -7.01364 -7.00046 -6.99955 -1.05012 -0.97235 -0.96974 -0.93996 -0.87349 -0.78882 -0.72726 -0.65985 -0.63468 -0.57902 -0.55683 -0.51430 -0.47118 -0.45438 -0.44788 -0.43920 -0.43647 -0.40685 -0.40430 -0.38555 -0.37839 -0.36214 -0.35738 -0.34672 -0.30799 -0.29611 -0.28411 -0.27478 -0.26712 -0.24783 -0.23131 -0.22748 -0.08905 -0.04761 -0.04193 0.01492 0.04167 0.07078 0.08439 0.09758 0.11244 0.12086 0.13402 0.14175 0.15745 0.16462 0.16935 0.18390 0.20099 0.20852 0.22331 0.24679 0.25249 0.27039 0.29278 0.31094 0.32011 0.32805 0.34583 0.35376 0.37304 0.40360 0.41836 0.43830 0.45036 0.46475 0.48636 0.52808 0.56871 0.58218 0.59073 0.60792 0.63016 0.63633 0.65893 0.68526 0.72211 0.73252 0.74634 0.77137 0.78259 0.80276 0.80858 0.84020 0.85574 0.87693 0.89637 0.90989 0.91426 0.98045 1.02477 1.03950 1.05384 1.06431 1.10113 1.11098 1.13101 1.21012 1.27221 1.43499 1.55167 1.63337 1.65354 1.69399 5.88140 5.89876 5.91318 8.66946 22.33665 22.38533 22.50346 22.55414 22.59794 31.46407 41.42380 41.47651 41.49576 41.52572 217.54600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O O N C C C C C H H H H H H H H -0.068133 -0.445343 -0.377854 -0.248695 -0.258164 -0.356085 -0.160018 -0.369062 0.197552 0.305301 -0.664102 0.288224 0.242143 0.213606 0.348520 0.295913 0.297386 0.371520 0.387291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O O N C C C C C -0.068133 -0.073824 0.009436 -0.248695 -0.258164 -0.007564 0.128206 0.086687 0.197552 0.305301 -0.070802 0.00000 4.25915185e-01 4.38601667e-01 -2.94032651e-01 9.39806176e+01 -4.60204454e+00 8.75515169e+01 -3.00969008e+00 8.67109614e+00 6.78329315e+01 -12.5806 -1.0861 -0.0024 -0.0018 -0.0010 4.7210 22.7042 37.8335 61.6941 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 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 22.6573 37.8087 61.6595 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