Gaussian 09 GINC-KIMIK2019 CBGUSER 000070801 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23694.inp" -scrdir="/scratch/" chk=000070801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 2 4 5 6 5 22 23 8 9 7 7 10 14 11 15 12 16 17 18 19 13 20 13 21 24 1.3507 1.3827 1.3723 1.3357 1.3503 1.0161 1.0131 1.3949 1.3949 1.3735 1.4076 1.4726 1.0806 1.395 1.0847 1.3948 1.0871 1.0948 1.0949 1.095 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 5 5 22 1 1 8 1 1 3 2 2 7 5 5 6 4 4 11 4 4 12 6 6 6 17 17 18 8 8 13 9 9 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 6 22 23 23 8 9 9 3 7 7 7 10 10 6 14 14 11 15 15 12 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 24 24 119.9583 112.8666 127.175 103.6272 120.2805 124.3474 113.4477 119.9967 120.0067 119.9966 122.0322 106.3129 131.655 112.7086 119.7636 127.5278 104.4847 127.048 128.4673 120.0013 123.7869 115.7943 120.0004 121.8115 118.1846 111.3556 110.6889 110.7036 107.8195 107.816 108.3315 119.9963 120.0602 119.9224 120.0023 120.0248 119.9729 120.0031 120.0012 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 5 2 2 4 4 1 1 22 22 23 23 1 1 9 9 1 1 8 8 1 1 3 3 2 2 10 10 2 2 2 7 7 7 4 4 15 15 4 4 16 16 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 4 4 4 4 5 5 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 8 9 8 9 3 7 3 7 7 10 1 7 1 7 11 15 11 15 12 16 12 16 6 14 6 14 5 14 5 14 17 18 19 17 18 19 13 20 13 20 13 21 13 21 12 24 12 24 11 24 11 24 -179.9179 0.0087 149.9178 -30.1272 -29.9974 149.9576 179.9956 -0.0196 -0.0842 179.9007 0.0055 179.9542 174.8941 -5.0864 -21.9486 158.0709 179.9548 -7.7807 -0.0002 172.2642 -179.9491 -0.6394 0.0059 179.3156 0.0209 -179.9786 -179.9962 0.0042 -0.0171 179.9824 -179.961 0.0386 179.7388 -60.3345 59.8067 -0.3208 119.6059 -120.2529 -0.001 178.325 -172.8637 5.4624 -0.0103 179.9293 -179.3448 0.5948 -0.0034 179.6387 -178.3318 1.3102 0.0091 -179.633 -179.9306 0.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4755 LenP2D= 16600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.29D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00348 0.00571 0.00742 0.01399 0.01833 0.02060 0.02105 0.02150 0.02154 0.02157 0.02163 0.02178 0.02207 0.02233 0.02261 0.02573 0.03836 0.04805 0.07453 0.07508 0.12584 0.14582 0.15065 0.15947 0.15999 0.16001 0.16044 0.16051 0.16086 0.16827 0.17170 0.18760 0.21765 0.22007 0.23201 0.24756 0.24868 0.24961 0.29458 0.31410 0.34235 0.34458 0.34756 0.35120 0.35197 0.35260 0.35288 0.35587 0.36030 0.36085 0.37396 0.42080 0.42282 0.43041 0.44357 0.45292 0.46432 0.46530 0.46851 0.47448 0.49024 0.49539 0.50692 0.56147 0.58375 RFO step: Lambda=-7.97492480D-08. 1 2 0.00060303 0.00000062 0.00000952 0.00000950 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 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 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 2.68932 2.69548 2.64175 2.57301 2.63216 1.92025 1.92368 2.68338 2.68054 2.65733 2.71056 2.84252 2.05607 2.66971 2.06878 2.66312 2.06515 2.08959 2.08962 2.08328 2.67017 2.07088 2.67568 2.07063 2.06965 2.07527 1.94298 2.26394 1.81798 2.04910 2.09696 2.04891 2.11451 2.07448 2.09374 2.15485 1.86156 2.26670 1.95575 2.09115 2.23628 1.84592 2.21454 2.22260 2.08857 2.09877 2.09419 2.08908 2.06902 2.12499 1.94347 1.94218 1.91725 1.87522 1.89321 1.89082 2.10480 2.08241 2.09571 2.10663 2.08310 2.09346 2.08294 2.09999 2.10017 3.13076 0.03236 2.58844 -0.52066 -0.60547 2.56862 3.09831 -0.03053 0.00587 -3.12297 -0.02182 3.12085 -3.05100 0.07467 -0.35942 2.76626 3.13690 -0.06668 -0.03754 3.04207 3.13699 0.00984 0.02750 -3.09966 0.01587 -3.14134 -3.11186 0.01412 0.00421 -3.12167 -3.13857 0.01873 2.12023 -2.07130 0.02256 -1.02009 1.07156 -3.11777 0.01882 3.13576 -3.06095 0.05599 0.00144 3.14109 3.12812 -0.01541 0.00987 3.13675 -3.10688 0.02000 -0.02011 3.13620 3.12343 -0.00345 -0.00004 0.00008 0.00006 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00007 0.00001 0.00046 0.00061 0.00038 0.00010 0.00000 -0.00009 0.00012 0.00001 -0.00013 0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00009 0.00005 0.00011 -0.00018 0.00006 0.00004 -0.00010 0.00000 -0.00004 -0.00002 0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00003 0.00032 -0.00016 -0.00031 -0.00037 0.00027 0.00022 -0.00049 0.00012 -0.00103 -0.00043 0.00015 0.00011 -0.00028 -0.00103 0.00380 0.00305 -0.00003 -0.00027 0.00002 -0.00022 0.00002 -0.00004 -0.00004 -0.00009 -0.00003 -0.00012 0.00063 0.00053 -0.00008 0.00002 -0.00004 0.00005 0.00127 0.00128 0.00121 0.00123 0.00124 0.00117 -0.00003 -0.00001 0.00020 0.00022 0.00007 -0.00005 0.00013 0.00001 0.00007 0.00002 0.00004 0.00000 -0.00009 -0.00004 0.00003 0.00008 -0.00015 0.00019 0.00014 0.00003 -0.00002 -0.00001 0.00000 -0.00007 -0.00004 -0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00007 0.00004 -0.00002 0.00000 -0.00007 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00015 0.00010 -0.00004 -0.00001 0.00001 0.00000 0.00017 -0.00005 -0.00012 -0.00002 0.00015 -0.00013 0.00003 -0.00018 0.00015 -0.00003 0.00009 -0.00006 0.00001 0.00005 -0.00006 -0.00011 0.00004 0.00009 -0.00001 -0.00011 0.00010 0.00006 -0.00008 0.00003 0.00001 -0.00010 0.00009 -0.00006 -0.00001 0.00006 0.00014 0.00005 0.00073 0.00055 0.00083 0.00065 0.00028 -0.00004 0.00019 -0.00013 -0.00005 0.00006 -0.00068 -0.00028 -0.00090 -0.00050 -0.00018 -0.00022 0.00000 -0.00003 0.00009 0.00010 -0.00009 -0.00008 0.00000 -0.00054 -0.00035 -0.00089 0.00003 0.00057 -0.00010 0.00045 -0.00172 -0.00178 -0.00157 -0.00159 -0.00165 -0.00144 -0.00024 0.00012 -0.00021 0.00015 0.00042 -0.00009 0.00041 -0.00009 0.00056 0.00025 0.00020 -0.00011 -0.00065 -0.00034 -0.00014 0.00017 -0.00022 0.00016 0.00017 0.00003 -0.00006 -0.00002 -0.00003 -0.00007 -0.00002 0.00000 -0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00003 -0.00003 0.00000 -0.00007 0.00000 -0.00003 -0.00003 0.00001 0.00005 0.00004 0.00037 0.00077 0.00041 0.00009 0.00001 -0.00009 0.00029 -0.00004 -0.00025 0.00000 0.00013 -0.00014 -0.00001 -0.00023 0.00023 0.00002 0.00020 -0.00024 0.00007 0.00009 -0.00016 -0.00011 0.00000 0.00006 0.00002 -0.00005 0.00007 0.00007 -0.00011 0.00005 0.00002 -0.00014 0.00012 -0.00010 0.00000 0.00009 0.00046 -0.00011 0.00041 0.00018 0.00110 0.00087 -0.00020 0.00008 -0.00084 -0.00056 0.00010 0.00017 -0.00094 -0.00129 0.00289 0.00254 -0.00022 -0.00049 0.00002 -0.00026 0.00011 0.00006 -0.00012 -0.00017 -0.00002 -0.00066 0.00028 -0.00035 -0.00005 0.00059 -0.00014 0.00051 -0.00045 -0.00050 -0.00037 -0.00036 -0.00040 -0.00027 -0.00027 0.00011 -0.00001 0.00037 0.00049 -0.00014 0.00054 -0.00008 0.00063 0.00027 0.00024 -0.00011 -0.00074 -0.00038 -0.00011 0.00025 2.68910 2.69564 2.64192 2.57304 2.63210 1.92023 1.92365 2.68331 2.68052 2.65733 2.71055 2.84247 2.05610 2.66972 2.06877 2.66314 2.06512 2.08959 2.08957 2.08331 2.67014 2.07088 2.67562 2.07063 2.06963 2.07524 1.94299 2.26399 1.81802 2.04947 2.09773 2.04932 2.11460 2.07449 2.09364 2.15513 1.86152 2.26644 1.95576 2.09128 2.23614 1.84591 2.21431 2.22284 2.08859 2.09897 2.09395 2.08915 2.06911 2.12483 1.94336 1.94218 1.91732 1.87524 1.89316 1.89089 2.10487 2.08230 2.09575 2.10665 2.08295 2.09358 2.08284 2.09999 2.10026 3.13121 0.03225 2.58885 -0.52048 -0.60437 2.56948 3.09811 -0.03045 0.00503 -3.12353 -0.02173 3.12102 -3.05195 0.07338 -0.35653 2.76880 3.13668 -0.06717 -0.03752 3.04181 3.13710 0.00989 0.02737 -3.09984 0.01585 3.14119 -3.11158 0.01376 0.00416 -3.12108 -3.13871 0.01924 2.11978 -2.07180 0.02219 -1.02045 1.07116 -3.11804 0.01855 3.13588 -3.06097 0.05636 0.00192 3.14095 3.12866 -0.01550 0.01050 3.13703 -3.10664 0.01989 -0.02085 3.13582 3.12332 -0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.003370 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688312e-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 1 1 1 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 2 4 5 6 5 22 23 8 9 7 7 10 14 11 15 12 16 17 18 19 13 20 13 21 24 1.4231 1.4264 1.398 1.3616 1.3929 1.0162 1.018 1.42 1.4185 1.4062 1.4344 1.5042 1.088 1.4127 1.0948 1.4093 1.0928 1.1058 1.1058 1.1024 1.413 1.0959 1.4159 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 5 5 22 1 1 8 1 1 3 2 2 7 5 5 6 4 4 11 4 4 12 6 6 6 17 17 18 8 8 13 9 9 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 6 22 23 23 8 9 9 3 7 7 7 10 10 6 14 14 11 15 15 12 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 24 24 118.9044 111.3247 129.7142 104.1628 117.405 120.1468 117.3941 121.1525 118.859 119.9623 123.4636 106.6595 129.8721 112.0564 119.8141 128.1294 105.7636 126.8838 127.3458 119.666 120.2505 119.9881 119.6954 118.5461 121.7531 111.3524 111.2785 109.8506 107.4421 108.4728 108.3361 120.5962 119.3134 120.0752 120.7008 119.3527 119.9465 119.3436 120.3204 120.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 5 2 2 5 5 2 2 4 4 1 1 22 22 23 23 1 1 9 9 1 1 8 8 1 1 3 3 2 2 10 10 2 2 2 7 7 7 4 4 15 15 4 4 16 16 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 4 4 4 4 5 5 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 6 8 9 8 9 3 7 3 7 7 10 1 7 1 7 11 15 11 15 12 16 12 16 6 14 6 14 5 14 5 14 17 18 19 17 18 19 13 20 13 20 13 21 13 21 12 24 12 24 11 24 11 179.3791 1.8538 148.3067 -29.8317 -34.6906 147.171 177.5199 -1.7494 0.3365 -178.9328 -1.2505 178.8113 -174.8096 4.2783 -20.5931 158.4948 179.7309 -3.8205 -2.151 174.2975 179.7365 0.5635 1.5754 -177.5975 0.9093 180.0146 -178.2965 0.8088 0.2414 -178.8584 -179.8267 1.0734 121.4801 -118.6767 1.2924 -58.4471 61.3961 -178.6348 1.0783 179.6659 -175.3797 3.2079 0.0823 179.9713 179.2279 -0.8831 0.5657 179.7228 -178.0112 1.146 -1.1522 179.6907 178.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15908 0.83097 0.83343 0.67811 1.00003 0.96784 1.16275 0.08209 0.11491 0.40799 1.15986 0.83013 0.89417 0.81691 0.91289 1.01266 0.96822 -0.00475 0.20051 0.29894 1.15896 0.83142 0.81230 0.72295 1.01024 0.96349 1.21469 0.23562 0.19654 0.52366 1.17427 0.81403 0.76810 0.25461 0.83649 0.95163 0.83891 -0.08488 -0.11603 0.12739 1.17425 0.81424 0.77167 0.14751 0.93149 0.82085 0.86263 -0.05885 0.00618 0.16806 1.17433 0.81412 0.77546 0.28148 0.88423 0.91049 0.81081 -0.08779 0.00809 0.21737 1.17415 0.81422 0.73322 0.52959 0.90709 0.91024 0.89112 0.18008 0.15378 0.30007 1.17427 0.81407 0.74686 0.53490 0.93196 0.92324 0.80690 0.05339 0.20956 0.23884 1.17432 0.81405 0.75310 0.53099 0.93695 0.91928 0.78621 0.08850 0.17464 0.22513 1.17413 0.81432 0.72760 0.68505 0.90342 0.92248 0.93684 0.18627 0.19621 0.22611 1.17438 0.81410 0.75512 0.51917 0.93007 0.91358 0.78088 0.02883 0.09703 0.22439 1.17439 0.81410 0.75675 0.51304 0.92719 0.91979 0.77569 -0.01458 0.12269 0.22054 1.17437 0.81414 0.75484 0.51545 0.94468 0.89810 0.78686 0.15291 0.00545 0.20912 0.51503 0.22571 0.51795 0.19163 0.51349 0.20687 0.51442 0.26196 0.51149 0.24736 0.51165 0.24910 0.52101 0.24670 0.52010 0.24542 0.49437 0.18685 0.49139 0.16709 0.52053 0.24592 -0.6581 3.3307 -0.9534 3.5264 -66.9306 -64.7515 -79.9812 2.7858 -0.3918 0.6846 3.6239 5.8029 -9.4268 2.7858 -0.3918 0.6846 -14.6792 32.1547 1.7656 -2.1732 0.5479 2.6969 -1.2280 -1.1736 -11.3132 -8.3353 -2374.4435 -644.4191 -143.4009 38.7342 -11.9975 64.9232 -10.7690 2.9506 -2.7680 -504.3885 -488.7820 -150.0877 14.3681 -4.0274 -5.3194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423125 0.000000 2.458001 3.658819 0.000000 1.426387 2.454016 3.078089 0.000000 1.397956 2.329488 1.392879 2.556767 0.000000 2.197135 1.361579 3.637046 3.546905 2.265111 0.000000 2.249179 2.319071 2.535512 3.651334 1.406200 1.434367 0.000000 2.479220 3.704202 3.079593 1.419983 3.132464 4.638508 4.432051 0.000000 2.449446 2.871235 4.375954 1.418482 3.737717 4.163444 4.621032 2.457716 0.000000 3.639832 2.480539 5.076896 4.900271 3.737624 1.504198 2.642794 6.056845 5.284914 0.000000 3.762585 4.858435 4.359877 2.449082 4.517030 5.927636 5.818726 1.412749 2.828023 7.295792 0.000000 3.739817 4.256468 5.349284 2.445135 4.951570 5.561713 5.960257 2.826005 1.409262 6.667784 2.441759 0.000000 4.261095 5.090254 5.350502 2.834900 5.275928 6.322133 6.473441 2.454482 2.455265 7.567776 1.412992 1.415910 0.000000 3.306604 3.363461 2.958881 4.679029 2.235568 2.265972 1.088023 5.339260 5.686230 3.039906 6.738750 7.012825 7.474022 0.000000 2.724259 4.028749 2.570736 2.186579 2.921257 4.703529 4.227659 1.094754 3.449548 6.151810 2.177247 3.918588 3.443126 4.994088 0.000000 2.645049 2.535519 4.829764 2.165158 3.948456 3.809556 4.535248 3.437553 1.092831 4.707964 3.920439 2.191181 3.455077 5.592980 4.338483 0.000000 4.270691 3.225335 5.438541 5.558017 4.187102 2.167151 2.985854 6.747099 5.896710 1.105766 7.993591 7.291033 8.238644 3.128705 6.846168 5.248009 0.000000 4.249500 3.208523 5.456237 5.535489 4.190657 2.166238 3.001990 6.552040 6.060110 1.105777 7.830818 7.420520 8.219440 3.168591 6.502869 5.581464 1.782825 0.000000 3.933224 2.559708 5.766155 4.987653 4.379287 2.145727 3.511157 6.237117 5.099410 1.102427 7.351505 6.414871 7.438480 4.069808 6.489435 4.382309 1.791806 1.790275 0.000000 4.646167 5.813301 4.823704 3.439038 5.213268 6.801918 6.554379 2.170880 3.923693 8.199372 1.095865 3.437544 2.179320 7.398443 2.497031 5.015921 8.911482 8.660627 8.312324 0.000000 4.615355 4.906322 6.351852 3.435352 5.874287 6.231330 6.778693 3.921675 2.168062 7.189783 3.436234 1.095728 2.180450 7.839989 5.013867 2.521658 7.768694 7.997958 6.799215 4.345845 0.000000 3.345721 4.392457 1.016153 4.085684 2.067755 4.091125 2.768725 4.057706 5.359690 5.409848 5.298025 6.345153 6.326292 2.802701 3.444513 5.750932 5.639517 5.695168 6.231216 5.669120 7.335473 0.000000 2.714476 4.073282 1.017968 2.850442 2.097752 4.327904 3.402762 2.583310 4.078107 5.811843 3.680538 4.843489 4.687555 3.923360 2.182305 4.691113 6.183039 6.284956 6.389791 4.085778 5.856508 1.738019 0.000000 5.356278 6.156373 6.350247 3.930106 6.353356 7.406507 7.566159 3.446872 3.446854 8.627178 2.181406 2.184145 1.095213 8.560662 4.347348 4.363110 9.298559 9.281038 8.450244 2.515145 2.515964 7.302773 5.622999 0.000000 1.7112929 0.5134148 0.4087200 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= 149 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4732 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.23D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -550.900627431075 -550.954726177014 -0.054098745939 -551.099917104876 -0.145190927862 -551.112430584255 -0.012513479379 -551.147247253934 -0.034816669679 -551.149300407425 -0.002053153492 -551.149475759654 -0.000175352229 -551.149503060043 -0.000027300390 -551.149505916772 -0.000002856728 -551.149566480392 -0.000060563621 -551.149566679952 -0.000000199560 -551.149566676806 0.000000003146 -551.149566732770 -0.000000055964 -551.149566735000 -0.000000002230 -551.149566735115 -0.000000000115 -551.149566735161 -0.000000000046 -551.149566735157 0.000000000004 -551.149566735 17 5.495156849363e+02 -2.783807195713e+03 9.325284466595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58920143e-01 1.31041050e+00 -3.75085608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018782843 0.018265668 0.000837490 0.008664428 -0.038151689 0.000938914 -0.007293708 0.047972571 -0.008628548 -0.008602055 0.001218710 -0.002427648 -0.006826431 0.000676904 -0.000686823 0.021941452 -0.010879643 0.003247937 0.022135279 0.010512998 -0.000961200 -0.014035217 0.013712308 0.013090155 -0.002134931 -0.018597726 -0.008244625 0.013207362 -0.006196053 0.001531876 -0.005696201 0.002232119 0.000945511 -0.001483709 -0.005152545 -0.001139456 -0.017548387 -0.000032039 -0.000501112 0.004321920 0.001145820 -0.000801721 0.007876438 0.001835595 0.000918433 0.007686315 0.000166092 0.001120450 0.004633004 0.002638463 -0.000412077 0.000849520 -0.004906472 0.004883080 0.000684678 -0.006050271 -0.002933781 -0.002974557 0.005117082 0.002299285 -0.001956211 -0.005628861 -0.001878206 0.005348944 -0.003063438 0.000220894 -0.003245270 -0.006253893 -0.001366010 -0.006769819 -0.000581700 -0.000052818 0.047972571 0.010567300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.168031924735 -551.168128546970 -0.000096622235 -551.168128474803 0.000000072167 -551.168210900262 -0.000082425459 -551.168209660525 0.000001239737 -551.168211303745 -0.000001643220 -551.168211279933 0.000000023811 -551.168211314282 -0.000000034349 -551.168211315025 -0.000000000743 -551.168211315259 -0.000000000234 -551.168211315277 -0.000000000019 -551.168211315 11 5.484290535579e+02 -2.748071663076e+03 9.153566208501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -14.061668 -14.018830 -13.996367 -9.976078 -9.953710 -9.918089 -9.911804 -9.911245 -9.909076 -9.906842 -9.904156 -9.883585 -9.882526 -0.947381 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15921 0.83097 0.82822 0.73822 0.97001 0.93666 1.15996 0.11405 0.13301 0.42187 1.16007 0.82996 0.90743 0.83216 0.89349 0.96789 0.95858 0.03773 0.21141 0.32339 1.15903 0.83139 0.81413 0.74692 0.99356 0.95512 1.20748 0.20615 0.20882 0.53131 1.17438 0.81411 0.76576 0.31226 0.80962 0.93328 0.83456 -0.09501 -0.09498 0.11399 1.17436 0.81432 0.77119 0.20135 0.91012 0.80449 0.84549 -0.03213 -0.01578 0.18156 1.17442 0.81417 0.77443 0.31660 0.86903 0.90003 0.79311 -0.08283 -0.01941 0.22292 1.17421 0.81428 0.73331 0.54234 0.89352 0.89526 0.88658 0.16199 0.13444 0.30923 1.17434 0.81411 0.74806 0.54842 0.91859 0.90516 0.80556 0.05853 0.20848 0.23165 1.17437 0.81407 0.75411 0.54937 0.93344 0.90072 0.78393 0.08426 0.16734 0.22371 1.17418 0.81436 0.72523 0.70520 0.89918 0.91332 0.92464 0.19192 0.20851 0.20962 1.17442 0.81415 0.75545 0.52728 0.91851 0.89749 0.78700 0.03141 0.09265 0.21608 1.17442 0.81414 0.75623 0.52684 0.91645 0.90557 0.77995 -0.01743 0.12903 0.21912 1.17441 0.81419 0.75442 0.53151 0.93739 0.88055 0.78821 0.14605 0.02474 0.20099 0.51178 0.23604 0.51393 0.21432 0.50980 0.20965 0.50821 0.26591 0.50799 0.26349 0.50740 0.24890 0.51603 0.25731 0.51563 0.25594 0.49448 0.18758 0.49121 0.17980 0.51567 0.25459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N C C C C C C C C C C H H H H H H H H H H H -0.292173 -0.122104 -0.653919 0.432034 0.345035 0.237538 -0.545157 -0.412908 -0.385320 -0.766166 -0.214437 -0.204326 -0.252442 0.252185 0.271748 0.280545 0.225884 0.228519 0.243707 0.226659 0.228431 0.317935 0.328996 0.229738 0.00000 -1.70849227e-01 1.23090830e+00 -4.67135613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4343 3.1287 -1.1873 3.3744 -64.8385 -65.6116 -80.3237 2.7645 -0.7521 0.0836 5.4194 4.6464 -10.0658 2.7645 -0.7521 0.0836 -9.6997 27.1496 -0.4134 1.4176 -0.8991 1.9134 -0.0863 -0.5486 -14.6689 -11.1034 -2454.1234 -684.1929 -156.6895 24.1623 -18.5205 59.2439 -34.0262 -8.7157 -12.1254 -527.2065 -505.0934 -158.8802 14.3658 -9.0106 -5.0608 0 -551.1682113 8.487E-9 2.717E-5 4.0291999,3.4544476,-7.4836475,2.0553624,-0.5591976,0.0621833 C01 [X(C10H11N3)] -0.1708492 1.2309083 -0.4671356 @ 0.000080734 -0.000070938 -0.000016079 -0.000045184 0.000022549 -0.000003566 0.000023171 -0.000009213 -0.000024415 -0.000093545 -0.000026426 0.000027233 0.000023924 0.000001944 -0.000006526 -0.000004895 -0.000006717 -0.000004107 0.000033167 -0.000023456 0.000051962 0.000030910 -0.000002491 -0.000031762 0.000030338 0.000035459 -0.000000761 0.000012996 0.000034361 0.000032765 0.000002679 -0.000025265 0.000027214 -0.000043219 0.000002453 0.000058235 0.000005401 -0.000006284 -0.000050020 -0.000006703 0.000025680 -0.000034458 -0.000018304 -0.000001500 0.000000172 -0.000020700 -0.000001124 -0.000006967 -0.000010535 -0.000001154 -0.000003052 -0.000008719 -0.000000362 -0.000016646 0.000002436 -0.000012021 -0.000009532 0.000006743 0.000004564 -0.000001110 0.000012478 -0.000002796 -0.000005039 0.000010420 0.000021794 0.000007573 -0.000030340 0.000033235 0.000008526 0.000006746 0.000007711 0.000000362 162.12709999999998 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000070801 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17075.inp" -scrdir="/scratch/" chk=000070801-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 000070801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000028 0.004047 0.001430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.562995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.1177766795 152 356 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423125 0.000000 2.458001 3.658819 0.000000 1.426387 2.454016 3.078089 0.000000 1.397956 2.329488 1.392879 2.556768 0.000000 2.197135 1.361579 3.637046 3.546905 2.265111 0.000000 2.249178 2.319070 2.535512 3.651334 1.406200 1.434367 0.000000 2.479220 3.704202 3.079593 1.419983 3.132465 4.638507 4.432050 0.000000 2.449447 2.871235 4.375954 1.418482 3.737717 4.163444 4.621032 2.457716 0.000000 3.639833 2.480539 5.076896 4.900272 3.737624 1.504198 2.642794 6.056845 5.284914 0.000000 3.762585 4.858434 4.359877 2.449082 4.517030 5.927636 5.818725 1.412749 2.828022 7.295792 0.000000 3.739817 4.256468 5.349284 2.445135 4.951570 5.561713 5.960256 2.826005 1.409262 6.667785 2.441758 0.000000 4.261096 5.090255 5.350503 2.834900 5.275929 6.322134 6.473441 2.454483 2.455266 7.567777 1.412992 1.415910 0.000000 3.306604 3.363461 2.958881 4.679029 2.235567 2.265972 1.088024 5.339259 5.686229 3.039905 6.738749 7.012824 7.474022 0.000000 2.724259 4.028749 2.570736 2.186579 2.921258 4.703529 4.227659 1.094754 3.449547 6.151810 2.177247 3.918588 3.443126 4.994087 0.000000 2.645049 2.535519 4.829764 2.165158 3.948457 3.809557 4.535248 3.437553 1.092832 4.707964 3.920439 2.191181 3.455077 5.592980 4.338483 0.000000 4.270692 3.225335 5.438541 5.558017 4.187102 2.167152 2.985854 6.747099 5.896710 1.105765 7.993591 7.291033 8.238644 3.128706 6.846168 5.248009 0.000000 4.249500 3.208523 5.456237 5.535489 4.190657 2.166238 3.001990 6.552040 6.060111 1.105778 7.830818 7.420521 8.219440 3.168591 6.502869 5.581465 1.782826 0.000000 3.933224 2.559708 5.766155 4.987653 4.379287 2.145727 3.511156 6.237116 5.099410 1.102427 7.351505 6.414872 7.438480 4.069807 6.489435 4.382310 1.791806 1.790275 0.000000 4.646167 5.813302 4.823704 3.439038 5.213268 6.801918 6.554379 2.170881 3.923693 8.199373 1.095866 3.437544 2.179320 7.398443 2.497031 5.015921 8.911483 8.660627 8.312324 0.000000 4.615356 4.906321 6.351852 3.435352 5.874288 6.231330 6.778692 3.921675 2.168062 7.189783 3.436234 1.095728 2.180451 7.839988 5.013867 2.521658 7.768694 7.997958 6.799215 4.345846 0.000000 3.345721 4.392457 1.016153 4.085684 2.067755 4.091125 2.768726 4.057706 5.359690 5.409848 5.298025 6.345153 6.326292 2.802701 3.444513 5.750933 5.639517 5.695169 6.231216 5.669120 7.335473 0.000000 2.714475 4.073283 1.017968 2.850442 2.097751 4.327903 3.402761 2.583311 4.078107 5.811842 3.680538 4.843489 4.687555 3.923360 2.182305 4.691113 6.183040 6.284956 6.389791 4.085777 5.856508 1.738019 0.000000 5.356278 6.156373 6.350247 3.930105 6.353357 7.406507 7.566158 3.446872 3.446854 8.627178 2.181405 2.184145 1.095212 8.560662 4.347348 4.363110 9.298559 9.281038 8.450244 2.515145 2.515964 7.302773 5.622998 0.000000 C10H11N3 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 0 162.12709999999998 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2NC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;;s1;s1s3;s2;s5s6;s4;s4;s6;s8;s9;s11s12;s7;s8;s9;s10;s10;s10;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7112930 0.5134148 0.4087200 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= 5050 NPrTT= 25957 LenC2= 4732 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.23D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -550.933423534873 -550.959737095107 -0.026313560234 -551.110248947555 -0.150511852448 -551.125611379386 -0.015362431831 -551.165531470259 -0.039920090872 -551.167760693187 -0.002229222928 -551.168086179339 -0.000325486152 -551.168116810385 -0.000030631046 -551.168121879215 -0.000005068830 -551.168211588401 -0.000089709186 -551.168211729947 -0.000000141546 -551.168211751411 -0.000000021465 -551.168211790749 -0.000000039338 -551.168211796945 -0.000000006196 -551.168211797433 -0.000000000487 -551.168211797468 -0.000000000035 -551.168211797481 -0.000000000013 -551.168211797 17 5.484290425115e+02 -2.748071650246e+03 9.153566192578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 3.91D+02 1.44D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 9.58D+01 2.14D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 4.04D-01 6.33D-02. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 1.45D-04 1.66D-03. 50 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 2.16D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 2.99D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 7.82D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.479 1.292 130.167 -1.252 7.404 64.824 342.405 6.206 271.472 -4.998 23.145 104.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.700S Fri Jun 9 02:07:19 2017 -14.06167 -14.01883 -13.99637 -9.97608 -9.95371 -9.91809 -9.91180 -9.91124 -9.90908 -9.90684 -9.90416 -9.88359 -9.88253 -0.94738 -0.84312 -0.79500 -0.75017 -0.69319 -0.67948 -0.66983 -0.63104 -0.56951 -0.55256 -0.52439 -0.51410 -0.49224 -0.46516 -0.44651 -0.41314 -0.41026 -0.39595 -0.38724 -0.37683 -0.37508 -0.35523 -0.34181 -0.32616 -0.32550 -0.31914 -0.30667 -0.27626 -0.24486 -0.23092 -0.22253 -0.19166 -0.16876 -0.04649 -0.04192 0.01033 0.04221 0.05245 0.08217 0.09230 0.10916 0.11179 0.12775 0.13551 0.13749 0.14769 0.15697 0.16196 0.16576 0.16950 0.17875 0.19350 0.20131 0.21001 0.22340 0.23504 0.24771 0.26217 0.26788 0.27527 0.28191 0.29359 0.30047 0.30768 0.31580 0.33593 0.33798 0.34653 0.35546 0.37125 0.37525 0.38095 0.38875 0.39556 0.40557 0.40824 0.41868 0.42133 0.43147 0.44167 0.44721 0.45277 0.46427 0.48086 0.49039 0.51065 0.53882 0.54674 0.58007 0.58497 0.61466 0.62502 0.63604 0.64115 0.65857 0.67922 0.70039 0.70876 0.72165 0.75699 0.83667 0.87424 0.89239 0.90294 0.91200 0.91880 0.93573 0.95154 0.96782 0.99464 1.01930 1.04022 1.06296 1.07713 1.11964 1.12340 1.13578 1.18576 1.25851 1.27523 1.30696 1.32814 1.39155 1.44836 1.49436 1.52292 22.29102 22.38167 22.51203 22.54123 22.55482 22.62989 22.64320 22.67244 22.71904 22.76788 31.47061 31.52252 31.55116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N C C C C C C C C C C H H H H H H H H H H H -0.292192 -0.122103 -0.653931 0.432058 0.345050 0.237533 -0.545143 -0.412911 -0.385320 -0.766175 -0.214435 -0.204333 -0.252444 0.252183 0.271739 0.280545 0.225887 0.228523 0.243708 0.226652 0.228437 0.317935 0.328999 0.229738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.292192 -0.122103 -0.006997 0.432058 0.345050 0.237533 -0.292960 -0.141173 -0.104775 -0.068058 0.012217 0.024105 -0.022706 0.00000 -1.87846793e-01 1.21381238e+00 -5.03878396e-01 1.94478752e+02 1.29228227e+00 1.30167302e+02 -1.25245120e+00 7.40429310e+00 6.48239463e+01 -4.3006 -0.0008 -0.0006 -0.0005 1.5484 7.4848 58.0989 81.0893 107.2006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0975 81.0796 107.2000 126.4929 190.7030 241.1424 259.8866 287.1303 311.4444 356.9617 389.6858 407.7520 432.7980 488.2216 542.1961 593.1315 612.2763 632.9565 659.3475 673.1292 702.8370 761.1801 770.6076 777.4501 851.7059 921.8365 975.0391 975.5954 980.4373 987.8842 992.4577 1014.2457 1029.5194 1044.8439 1046.2503 1063.5983 1103.2282 1170.9284 1172.5939 1185.3645 1294.2789 1319.3349 1378.0562 1384.0373 1396.9819 1442.8898 1453.0260 1468.1071 1469.8568 1486.1355 1511.9664 1577.5564 1597.1483 1613.5041 1635.0705 2982.8487 3060.4162 3101.8916 3127.9053 3138.0820 3153.0158 3165.1636 3183.2688 3222.4519 3543.3201 3685.0074 3.8230 3.4970 1.1368 3.7683 3.4027 3.6942 2.5591 1.3083 3.9345 4.8159 3.2809 2.4019 1.5006 3.3381 3.1868 4.6630 6.4560 6.6857 2.9595 6.3086 2.2109 1.7079 1.6016 3.6469 1.2431 1.3942 1.6410 1.5668 3.7342 3.4951 1.4044 3.3728 1.9248 1.8844 1.6062 2.2304 2.1489 1.1029 1.4748 1.1367 3.7516 1.3639 3.7120 6.3071 1.3809 2.3115 1.9013 1.0883 3.9033 1.8029 3.2457 4.0725 4.7448 6.1157 1.3878 1.0372 1.0980 1.0982 1.0850 1.0893 1.0938 1.0989 1.0964 1.0987 1.0459 1.1023 0.0076 0.0135 0.0077 0.0355 0.0729 0.1266 0.1018 0.0636 0.2249 0.3616 0.2935 0.2353 0.1656 0.4688 0.5520 0.9665 1.4260 1.5781 0.7580 1.6841 0.6435 0.5830 0.5604 1.2987 0.5313 0.6981 0.9192 0.8786 2.1149 2.0097 0.8150 2.0442 1.2020 1.2121 1.0359 1.4866 1.5410 0.8909 1.1947 0.9410 3.7028 1.3988 4.1533 7.1183 1.5878 2.8354 2.3651 1.3820 4.9685 2.3461 4.3716 5.9714 7.1312 9.3807 2.1860 5.4372 6.0589 6.2259 6.2546 6.3201 6.4070 6.4866 6.5459 6.7220 7.7371 8.8187 2.9085 4.7636 0.0893 0.2925 3.7466 2.0236 3.6091 20.5732 3.8480 9.3968 22.0251 57.0721 209.2570 7.4080 3.3551 4.9060 0.7508 3.4267 7.8437 16.9302 26.7518 35.4426 79.5094 27.3529 1.6425 7.4591 8.3418 0.8938 6.1754 2.3833 0.8798 17.8972 0.3778 3.0814 4.6574 11.1219 9.4784 1.1971 8.4603 0.4018 3.2936 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