Gaussian 09 GINC-KIMIK2077 CBGUSER 000262729 EM64L-G09RevD.01 7-Mar-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 162.1454 0 1 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26403.inp" -scrdir="/scratch/" chk=000262729.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 000262729 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 26 5 10 10 9 24 25 6 7 8 12 13 14 15 16 17 18 19 20 10 11 21 22 23 1.8149 1.3486 1.4926 1.3663 1.204 1.4936 1.0154 1.019 1.5216 1.5271 1.5217 1.1026 1.0962 1.0944 1.0966 1.0973 1.0948 1.1026 1.0945 1.0959 1.54 1.5274 1.1243 1.1168 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 5 9 9 24 2 2 2 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 4 4 4 10 10 11 2 2 3 1 1 1 9 9 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 26 10 24 25 25 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 11 21 11 21 21 3 9 9 9 22 23 22 23 23 99.4004 121.803 110.6724 110.2892 107.6372 108.0994 100.4621 108.1957 112.923 113.2064 112.9528 111.1727 111.7179 111.7043 106.6895 107.393 107.9133 111.396 111.2185 111.1757 106.8412 108.0227 107.9974 111.156 111.6541 111.7769 107.3761 106.7285 107.9003 106.1036 109.5987 112.7896 109.3486 108.0502 110.7881 124.4191 106.7279 128.853 108.9472 107.0843 112.028 110.3679 112.2882 105.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 26 26 26 10 10 10 5 5 24 24 24 25 25 25 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 4 4 11 11 21 21 4 4 4 10 10 10 21 21 21 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 5 5 5 10 10 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 22 23 6 7 8 3 9 10 11 21 10 11 21 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 -81.9048 158.7229 42.9478 61.7419 -179.7652 -61.2015 -0.502 179.5334 179.8405 -62.1999 61.7341 60.8442 178.8038 -57.2622 -66.2093 52.8543 173.844 -176.4299 -57.3662 63.6234 53.6297 172.6934 -66.317 60.8826 -58.1898 -178.5773 175.7863 56.7139 -63.6735 -54.1445 -173.2169 66.3956 66.5986 -173.5215 -52.5425 -53.1854 66.6945 -172.3264 176.8893 -63.2308 57.7482 -81.3137 98.7238 160.5607 -19.4018 39.8926 -140.0699 176.2019 -66.49 51.5019 -67.88 49.4282 167.4201 51.1044 168.4125 -73.5956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 24585 LenC2= 4766 LenP2D= 15954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.49D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00298 0.00383 0.00410 0.00479 0.00483 0.00625 0.01273 0.02098 0.03000 0.04146 0.04282 0.04811 0.04944 0.05064 0.05095 0.05596 0.05608 0.05626 0.05707 0.05824 0.05859 0.06301 0.06914 0.08151 0.11428 0.13796 0.15354 0.15938 0.15988 0.15995 0.16000 0.16000 0.16001 0.16005 0.16027 0.16072 0.16311 0.16398 0.16831 0.17316 0.17612 0.19211 0.22107 0.22505 0.24952 0.25066 0.25582 0.28264 0.29153 0.29694 0.30147 0.30435 0.31047 0.31240 0.31836 0.32839 0.33421 0.33624 0.33658 0.33943 0.34029 0.34086 0.34128 0.34274 0.34326 0.34613 0.43318 0.43558 0.44857 0.51979 0.94557 RFO step: Lambda=-3.60572715D-08. 1 2 3 0.00154378 0.00000111 0.00000000 0.00000073 0.00000004 0.00000004 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 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.57823 2.62262 2.89786 2.62950 2.36005 2.79861 1.93580 1.93612 2.91247 2.90576 2.91261 2.08070 2.08683 2.08900 2.08620 2.08550 2.08756 2.08058 2.08907 2.08735 2.91452 2.90588 2.10833 2.07880 2.08383 1.67582 2.11677 1.99042 1.97930 1.97070 1.90059 1.78042 1.90554 1.94941 1.96813 1.94950 1.94034 1.92945 1.90685 1.90162 1.89652 1.88803 1.93381 1.93052 1.91690 1.89285 1.89351 1.89535 1.94152 1.90662 1.93052 1.89646 1.90114 1.88645 1.86306 1.91053 1.98003 1.92693 1.87091 1.91147 2.19254 1.89123 2.19897 1.96393 1.83582 1.89340 1.92361 1.93536 1.90857 -1.31443 2.87417 0.83349 1.07931 -3.14123 -1.07637 -0.00085 3.10993 -3.08107 -0.99530 1.14542 0.91363 2.99940 -1.14306 -1.15389 0.96049 3.03629 -3.10680 -0.99242 1.08339 0.96402 3.07840 -1.12898 1.06357 -1.03613 -3.12798 3.09104 0.99134 -1.10051 -0.96969 -3.06938 1.12195 1.17712 -3.01255 -0.93818 -0.93797 1.15554 -3.05327 3.13289 -1.05678 1.01759 -1.24272 1.86792 2.96534 -0.20721 0.88442 -2.28813 2.96262 -1.27753 0.83836 -1.27455 0.76848 2.88438 0.78160 2.82463 -1.34266 -0.00004 0.00000 0.00002 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00011 0.00004 0.00009 0.00007 0.00000 -0.00014 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 0.00005 0.00005 0.00001 0.00003 -0.00001 0.00017 0.00012 0.00011 0.00005 0.00005 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00017 0.00003 0.00010 -0.00005 -0.00016 -0.00009 0.00004 -0.00002 -0.00002 0.00008 0.00002 0.00003 0.00002 -0.00007 -0.00008 -0.00007 -0.00015 -0.00008 0.00027 0.00024 0.00022 0.00012 0.00023 -0.00070 -0.00065 -0.00068 -0.00099 -0.00094 -0.00096 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00003 0.00005 0.00009 0.00007 0.00011 0.00009 0.00009 0.00014 0.00012 0.00012 0.00011 0.00009 0.00009 0.00009 0.00009 0.00009 0.00001 0.00002 0.00002 0.00006 0.00006 0.00006 0.00107 0.00119 0.00097 0.00108 0.00120 0.00131 -0.00023 -0.00015 -0.00028 -0.00004 0.00005 -0.00008 -0.00032 -0.00024 -0.00036 -0.00016 0.00000 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 -0.00005 -0.00005 -0.00001 -0.00005 -0.00003 -0.00003 -0.00014 0.00009 0.00006 0.00000 -0.00002 0.00015 -0.00013 -0.00018 0.00000 -0.00021 0.00006 -0.00004 0.00006 -0.00002 0.00002 -0.00007 -0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00010 0.00001 0.00006 0.00008 -0.00001 0.00010 -0.00002 -0.00007 0.00012 -0.00012 -0.00001 -0.00009 0.00001 0.00008 0.00011 0.00023 -0.00006 -0.00008 -0.00012 -0.00006 -0.00011 -0.00021 -0.00024 -0.00029 -0.00031 -0.00039 0.00003 0.00042 -0.00156 -0.00137 -0.00144 -0.00108 -0.00089 -0.00096 -0.00008 -0.00004 -0.00005 -0.00005 -0.00001 -0.00002 0.00005 0.00009 0.00008 0.00022 0.00017 0.00021 0.00025 0.00020 0.00024 0.00020 0.00015 0.00019 -0.00003 -0.00003 -0.00011 -0.00015 -0.00016 -0.00023 -0.00008 -0.00009 -0.00016 0.00072 0.00111 0.00061 0.00100 0.00063 0.00101 -0.00038 -0.00009 -0.00029 -0.00020 0.00010 -0.00011 -0.00028 0.00002 -0.00019 -0.00027 0.00004 0.00009 0.00014 0.00001 -0.00015 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 0.00013 0.00010 0.00001 0.00002 0.00013 0.00004 -0.00006 0.00011 -0.00017 0.00010 -0.00007 0.00009 -0.00005 0.00002 -0.00008 0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 0.00004 0.00007 -0.00002 0.00027 0.00002 0.00003 0.00006 -0.00027 -0.00010 -0.00004 -0.00001 0.00007 0.00018 0.00025 -0.00003 -0.00006 -0.00019 -0.00014 -0.00018 -0.00036 -0.00032 -0.00002 -0.00007 -0.00017 0.00015 0.00065 -0.00226 -0.00202 -0.00212 -0.00207 -0.00183 -0.00193 -0.00009 -0.00002 -0.00005 -0.00003 0.00004 0.00001 0.00010 0.00018 0.00015 0.00033 0.00026 0.00030 0.00039 0.00032 0.00036 0.00031 0.00024 0.00028 0.00006 0.00006 -0.00001 -0.00014 -0.00014 -0.00022 -0.00002 -0.00002 -0.00010 0.00179 0.00229 0.00158 0.00208 0.00183 0.00233 -0.00062 -0.00023 -0.00057 -0.00024 0.00014 -0.00019 -0.00060 -0.00022 -0.00055 3.57796 2.62266 2.89795 2.62964 2.36006 2.79846 1.93577 1.93613 2.91250 2.90573 2.91261 2.08066 2.08680 2.08898 2.08616 2.08546 2.08755 2.08054 2.08904 2.08732 2.91446 2.90601 2.10843 2.07881 2.08385 1.67595 2.11681 1.99036 1.97941 1.97054 1.90069 1.78035 1.90563 1.94936 1.96815 1.94942 1.94035 1.92948 1.90680 1.90166 1.89651 1.88801 1.93385 1.93055 1.91683 1.89287 1.89350 1.89534 1.94150 1.90655 1.93051 1.89650 1.90122 1.88643 1.86334 1.91055 1.98006 1.92699 1.87063 1.91137 2.19250 1.89122 2.19903 1.96411 1.83606 1.89337 1.92355 1.93517 1.90843 -1.31461 2.87380 0.83317 1.07929 -3.14131 -1.07654 -0.00071 3.11057 -3.08333 -0.99732 1.14331 0.91156 2.99757 -1.14499 -1.15398 0.96048 3.03625 -3.10683 -0.99237 1.08340 0.96412 3.07858 -1.12884 1.06390 -1.03587 -3.12768 3.09143 0.99166 -1.10015 -0.96938 -3.06915 1.12223 1.17718 -3.01249 -0.93819 -0.93811 1.15540 -3.05349 3.13287 -1.05680 1.01750 -1.24092 1.87021 2.96692 -0.20513 0.88625 -2.28580 2.96201 -1.27776 0.83779 -1.27479 0.76863 2.88418 0.78100 2.82442 -1.34321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.007090 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.873014e-08 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 26 5 10 10 9 24 25 6 7 8 12 13 14 15 16 17 18 19 20 10 11 21 22 23 1.8935 1.3878 1.5335 1.3915 1.2489 1.481 1.0244 1.0246 1.5412 1.5377 1.5413 1.1011 1.1043 1.1054 1.104 1.1036 1.1047 1.101 1.1055 1.1046 1.5423 1.5377 1.1157 1.1001 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 5 9 9 24 2 2 2 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 4 4 4 10 10 11 2 2 3 1 1 1 9 9 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 26 10 24 25 25 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 11 21 11 21 21 3 9 9 9 22 23 22 23 23 96.0174 121.282 114.0425 113.4055 112.913 108.8957 102.0108 109.1794 111.6929 112.7655 111.6983 111.1732 110.5494 109.2543 108.9549 108.6627 108.176 110.7989 110.6108 109.8305 108.4521 108.4899 108.5957 111.2409 109.2415 110.6105 108.6591 108.9275 108.0854 106.7457 109.4655 113.4473 110.4051 107.195 109.5192 125.6232 108.3592 125.9916 112.5249 105.1845 108.4841 110.2146 110.8881 109.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 26 26 26 10 10 10 5 5 24 24 24 25 25 25 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 4 4 11 11 21 21 4 4 4 10 10 10 21 21 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 5 5 5 10 10 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 22 23 6 7 8 3 9 10 11 21 10 11 21 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 22 23 1 22 23 1 22 -75.3115 164.6777 47.7556 61.8397 -179.9795 -61.6715 -0.0489 178.1857 -176.5321 -57.0262 65.628 52.3471 171.8531 -65.4927 -66.1131 55.0321 173.9668 -178.0065 -56.8613 62.0734 55.234 176.3792 -64.686 60.938 -59.3657 -179.22 177.1035 56.7999 -63.0545 -55.5591 -175.8628 64.2828 67.4441 -172.6062 -53.7536 -53.7418 66.2079 -174.9395 179.5016 -60.5488 58.3038 -71.2023 107.024 169.9015 -11.8722 50.6734 -131.1003 169.7458 -73.197 48.0347 -73.0263 44.0309 165.2625 44.7823 161.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.159589 0.000000 3.327664 2.275100 0.000000 4.074102 2.952126 3.269237 0.000000 5.257044 1.492629 2.846850 4.304417 0.000000 5.020370 2.440172 2.988578 5.262596 1.521617 0.000000 6.247134 2.321164 4.265117 4.942698 1.527104 2.541156 0.000000 6.040389 2.441726 2.988626 4.518466 1.521701 2.540801 2.541664 0.000000 2.725226 2.334449 2.479374 1.493567 3.777044 4.366685 4.575419 4.359774 0.000000 3.174906 1.366335 1.203967 2.424507 2.498875 3.010210 3.645701 3.007567 1.539978 0.000000 1.814862 3.646342 2.873040 2.468635 4.963464 5.234791 5.942961 5.454606 1.527411 2.502627 0.000000 4.536685 2.752192 2.363673 5.194523 2.177847 1.102613 3.499371 2.766855 4.227028 2.794542 4.819181 0.000000 4.666895 2.649864 3.430566 5.421179 2.179770 1.096195 2.798434 3.493373 4.336518 3.239594 5.152929 1.763980 0.000000 6.045732 3.409917 3.923776 6.266791 2.178203 1.094358 2.845606 2.868426 5.443835 4.055207 6.312389 1.770529 1.771220 0.000000 6.638646 2.563316 4.622409 4.622427 2.180946 3.494329 1.096632 2.771872 4.581490 3.871642 6.054636 4.336150 3.791255 3.859756 0.000000 5.993390 2.537169 4.608393 5.107055 2.179225 2.787771 1.097287 3.492123 4.553152 3.850125 5.888131 3.789610 2.596703 3.185621 1.761787 0.000000 7.161252 3.317350 5.023385 5.980453 2.176831 2.839677 1.094831 2.861883 5.622182 4.574926 6.947536 3.856050 3.193726 2.708413 1.773187 1.773433 0.000000 5.645185 2.757070 2.366942 4.448153 2.177665 2.763353 3.499744 1.102551 4.225478 2.796247 5.061577 2.530753 3.750733 3.180065 3.781581 4.332984 3.870563 0.000000 6.990724 3.410582 3.926910 5.598059 2.177760 2.870777 2.842464 1.094495 5.438117 4.054307 6.513439 3.189704 3.889814 2.769545 3.152133 3.865539 2.729720 1.770397 0.000000 6.399278 2.650307 3.425463 4.116862 2.180361 3.493230 2.802737 1.095913 4.320361 3.231006 5.522754 3.751314 4.330066 3.889387 2.584491 3.781767 3.232117 1.764151 1.770956 0.000000 2.848579 2.431934 3.247736 2.189926 3.887443 4.417310 4.381821 4.788923 1.124329 2.169937 2.194560 4.487128 4.139443 5.485606 4.417817 4.102144 5.454867 4.857313 5.814927 4.789166 0.000000 2.394098 3.987298 2.605325 2.782602 5.136712 5.385274 6.300730 5.343136 2.183459 2.667490 1.116758 4.794668 5.496499 6.408160 6.418143 6.416906 7.241558 4.752507 6.371894 5.420135 3.117192 0.000000 2.451842 4.506939 3.930106 2.686971 5.904387 6.272914 6.759432 6.380526 2.197077 3.475413 1.102891 5.908392 6.142585 7.358997 6.755843 6.652039 7.803867 6.027869 7.460129 6.323610 2.652962 1.772354 0.000000 4.349336 3.832928 4.178961 1.015363 5.235318 6.172339 5.746019 5.512357 2.081450 3.331254 2.699644 6.119838 6.229844 7.195484 5.359243 5.801389 6.807067 5.462417 6.585121 5.062252 2.505400 3.148508 2.490983 0.000000 4.801180 2.667131 3.585839 1.018953 3.900903 5.075263 4.298468 4.096934 2.079532 2.626020 3.361512 5.197036 5.281584 6.005950 3.813956 4.525113 5.318120 4.256588 5.126430 3.546616 2.475024 3.700236 3.646067 1.642003 0.000000 1.348598 4.661974 4.398940 4.392956 5.872368 5.721145 6.596984 6.838621 3.118051 3.939436 2.431452 5.446985 5.174956 6.752631 6.924826 6.149881 7.557154 6.611540 7.804216 7.116554 2.795517 3.337872 2.611635 4.429074 5.058992 0.000000 1.5310261 0.5404976 0.4769255 -9.97040 -9.94726 -9.92545 -9.88599 -9.88145 -9.88019 -7.67711 -5.70043 -5.69496 -5.68540 -1.02297 -0.94410 -0.82426 -0.74373 -0.73359 -0.64368 -0.63176 -0.62871 -0.58947 -0.53464 -0.47321 -0.45718 -0.44339 -0.42991 -0.41242 -0.40953 -0.39988 -0.37770 -0.37439 -0.36636 -0.35831 -0.34129 -0.33838 -0.32946 -0.31902 -0.30920 -0.30638 -0.28720 -0.28077 -0.25549 -0.22580 -0.20088 -0.19249 -0.03538 0.01977 0.03388 0.06612 0.08303 0.09558 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-0.05074 0.00019 0.06044 -0.01867 0.10694 -0.24881 -0.13545 -0.21555 -0.02405 0.17187 0.12970 -0.00002 0.14515 0.11080 0.00594 0.01405 0.00818 0.09986 0.05459 0.08154 0.17378 0.04235 -0.03128 0.02515 -0.14069 -0.32881 -0.28030 0.01104 -0.00018 0.01764 -0.00395 0.01819 0.00702 -0.00944 0.00180 0.00246 -0.00066 -0.05626 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74100 1.22743 0.97647 1.00976 1.06994 0.87025 1.81004 1.79092 1.79698 0.20954 0.21237 0.21092 0.84501 0.60208 0.68778 0.94573 0.37925 0.58921 1.13234 0.85929 0.94391 0.90492 0.99327 1.24409 1.20594 0.14838 0.48129 0.38008 1.13243 0.85921 0.97203 0.83796 1.31201 1.02203 1.08425 0.42957 0.36608 0.19321 1.15941 0.83098 0.84252 0.81345 0.95845 0.95725 1.13766 0.16412 0.25479 0.46159 1.17454 0.81396 0.75906 0.41229 0.67523 0.91675 0.89870 0.00957 -0.00755 -0.01020 1.17418 0.81429 0.72465 0.69633 0.93637 0.87334 0.93054 0.22449 0.13692 0.22628 1.17422 0.81422 0.72824 0.69051 0.91514 0.93470 0.87870 0.20025 0.23613 0.15172 1.17419 0.81429 0.72470 0.69596 0.93458 0.88346 0.92162 0.22340 0.15188 0.21240 1.17440 0.81401 0.73093 0.59978 0.87285 0.80870 0.90119 0.07366 0.06122 0.16883 1.17456 0.81390 0.80833 0.21057 0.87184 0.73007 0.87139 -0.00429 0.13286 0.05687 1.17427 0.81420 0.71468 0.79247 0.90912 0.81344 0.94930 0.20595 0.12638 0.28443 0.50641 0.22361 0.51199 0.26056 0.51272 0.26877 0.51277 0.26168 0.51190 0.25655 0.51286 0.27782 0.50652 0.22327 0.51273 0.26704 0.51253 0.26535 0.50690 0.24922 0.49747 0.18845 0.51041 0.22324 0.51017 0.22310 0.50541 0.21606 0.51251 0.39880 -0.9945 0.6284 3.8151 3.9924 -66.1258 -77.0519 -76.1949 1.6272 9.0257 -0.1855 6.9984 -3.9277 -3.0707 1.6272 9.0257 -0.1855 -55.7777 45.6087 20.1271 -25.7641 22.8650 24.2236 -14.9756 23.8162 19.2667 -5.2907 -2219.5035 -713.0086 -420.7577 207.2188 112.1704 150.1610 -68.7012 39.3668 -59.7172 -515.1755 -441.9106 -175.0021 -44.1849 46.2327 72.8892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503475 0.000000 3.456161 2.349522 0.000000 4.173048 2.888470 3.343223 0.000000 5.648646 1.533481 2.930072 4.285928 0.000000 5.476570 2.501534 3.082795 5.285666 1.541213 0.000000 6.722853 2.386908 4.371795 4.929048 1.537659 2.547879 0.000000 6.354509 2.506012 3.085708 4.558415 1.541285 2.566965 2.548020 0.000000 2.860221 2.380498 2.490434 1.480961 3.852625 4.463930 4.706711 4.442853 0.000000 3.393705 1.391469 1.248885 2.426546 2.550234 3.081291 3.726781 3.085611 1.542297 0.000000 1.893517 3.728648 2.856086 2.464878 5.067102 5.406256 6.108593 5.507466 1.537724 2.529236 0.000000 4.929536 2.807928 2.451477 5.250224 2.193974 1.101061 3.509142 2.799593 4.309443 2.863022 4.972876 0.000000 5.236519 2.708760 3.555239 5.446485 2.188528 1.104304 2.780531 3.521265 4.468687 3.330911 5.413229 1.794919 0.000000 6.528213 3.460762 4.020858 6.276138 2.172788 1.105449 2.802691 2.846303 5.541014 4.125914 6.486110 1.792577 1.789721 0.000000 7.079729 2.620681 4.730093 4.604556 2.188309 3.509232 1.103971 2.773402 4.716401 3.953243 6.196253 4.356146 3.786527 3.820277 0.000000 6.533267 2.603644 4.720296 5.101244 2.185648 2.779745 1.103602 3.506946 4.713092 3.938070 6.117845 3.788625 2.555246 3.138258 1.791069 0.000000 7.634637 3.380296 5.104284 5.969824 2.176515 2.818294 1.104689 2.828567 5.745212 4.642934 7.098857 3.829532 3.156637 2.620925 1.792377 1.793268 0.000000 5.906852 2.825510 2.467672 4.537528 2.194840 2.789588 3.509966 1.100995 4.307726 2.884674 5.102440 2.570272 3.796496 3.165741 3.791754 4.354549 3.831192 0.000000 7.322341 3.462739 4.035664 5.645147 2.172713 2.858706 2.790229 1.105486 5.524751 4.134454 6.580336 3.201690 3.865858 2.693857 3.105956 3.814411 2.618992 1.792513 0.000000 6.691674 2.705514 3.539081 4.165766 2.189574 3.521207 2.793025 1.104578 4.413524 3.318955 5.561410 3.796745 4.355149 3.862747 2.561980 3.788659 3.190465 1.794781 1.788947 0.000000 2.915802 2.536520 3.219391 2.180113 4.024955 4.519574 4.625172 4.938685 1.115681 2.154250 2.180776 4.533321 4.259064 5.602863 4.696419 4.372635 5.693941 4.970966 5.960893 4.971088 0.000000 2.426254 3.997882 2.541312 2.827819 5.150288 5.475891 6.360766 5.304028 2.178010 2.653162 1.100056 4.888210 5.679324 6.493865 6.454231 6.540026 7.275402 4.712814 6.351462 5.371233 3.079158 0.000000 2.474946 4.554807 3.912405 2.639125 5.978594 6.427580 6.895227 6.400600 2.188547 3.482169 1.102715 6.052022 6.389035 7.514742 6.861628 6.861917 7.929761 6.044160 7.494378 6.320569 2.642729 1.797242 0.000000 4.427904 3.831119 4.248386 1.024381 5.265994 6.246683 5.800652 5.567177 2.116306 3.361961 2.704158 6.211552 6.323701 7.254324 5.406350 5.883469 6.862360 5.548652 6.646462 5.116051 2.572677 3.192057 2.440364 0.000000 4.958989 2.559364 3.637205 1.024551 3.827929 5.036407 4.229929 4.093471 2.109128 2.609298 3.383310 5.191536 5.234955 5.943935 3.750051 4.463130 5.257626 4.301559 5.123891 3.561611 2.563397 3.718967 3.638081 1.707717 0.000000 1.387831 4.896702 4.458676 4.344944 6.180211 6.103484 7.003277 7.079759 3.136100 4.043368 2.462204 5.763980 5.668360 7.176036 7.292600 6.631373 7.979644 6.808216 8.065257 7.328185 2.752831 3.357672 2.600633 4.375581 5.087278 0.000000 1.5718060 0.4909779 0.4379591 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 24585 LenC2= 4739 LenP2D= 15789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.981275402523 -877.989241580769 -0.007966178246 -878.188486663477 -0.199245082708 -878.017042522572 0.171444140905 -878.272813704888 -0.255771182316 -878.291364295747 -0.018550590859 -878.291910343732 -0.000546047985 -878.291940877325 -0.000030533593 -878.291944844891 -0.000003967566 -878.292178226527 -0.000233381636 -878.292178634125 -0.000000407599 -878.292178614741 0.000000019385 -878.292178681745 -0.000000067004 -878.292178683218 -0.000000001473 -878.292178683837 -0.000000000620 -878.292178683922 -0.000000000085 -878.292178683894 0.000000000028 -878.292178684 17 8.755066243060e+02 -3.603360574901e+03 1.081881971408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91276885e-01 2.47235833e-01 1.50098166e+00 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001526271 -0.025455544 -0.025715305 0.000306396 0.002561808 0.020532521 0.006704796 -0.002489121 -0.069811671 -0.003369132 -0.006801184 -0.001177038 -0.003403820 0.000894335 0.005014620 0.003119423 -0.008359842 -0.010372953 -0.006117712 -0.000739828 0.002776106 0.001266754 0.006625070 -0.011830802 0.002788201 0.010021404 0.000972664 0.009467631 -0.000872222 0.058462805 0.003681139 0.024466036 -0.003764342 -0.000956870 0.001429650 -0.000030591 0.000423518 -0.002869818 0.005788665 -0.007476787 0.000714018 -0.000153608 0.001260200 0.005428735 0.000271921 0.002008792 -0.004625623 0.000616276 -0.006449074 -0.000616192 -0.002243023 -0.000724159 -0.001621517 0.000086759 -0.007289194 -0.001472877 0.000083341 0.000049567 0.003999670 0.005501039 0.001096630 0.002125112 -0.006839829 -0.003521555 -0.005226360 0.007862187 -0.000265918 -0.001951114 0.002907106 0.013423486 0.003256795 0.003751954 -0.010415768 0.004543239 0.000793251 0.005919727 -0.002964628 0.016517946 0.069811671 0.012685018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.304434528115 -878.304449940689 -0.000015412574 -878.304449861547 0.000000079142 -878.304450093923 -0.000000232376 -878.304450102013 -0.000000008090 -878.304450102644 -0.000000000631 -878.304450102755 -0.000000000111 -878.304450102792 -0.000000000037 -878.304450102793 -0.000000000001 -878.304450103 9 8.748754716602e+02 -3.569164245017e+03 1.065209711739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074745 -18.800087 -18.758090 -13.985203 -10.024851 -9.976734 -9.951019 -9.927116 -9.893041 -9.887988 -9.886772 -7.676466 -5.699804 -5.695145 -5.684831 -0.999916 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22737 0.97718 1.00954 1.07417 0.88396 1.81017 1.79081 1.79487 0.20977 0.21270 0.21137 0.84283 0.59541 0.65735 0.96911 0.43109 0.56748 1.13241 0.85925 0.94736 0.91789 0.97933 1.24205 1.18900 0.17109 0.48309 0.38812 1.13253 0.85914 0.97518 0.86121 1.31313 1.01426 1.05169 0.44539 0.37807 0.21203 1.15929 0.83120 0.82824 0.79139 0.95706 0.97457 1.14653 0.18336 0.26656 0.48298 1.17463 0.81395 0.75725 0.44224 0.65836 0.90925 0.88691 0.02426 0.00790 -0.00211 1.17422 0.81431 0.72484 0.70115 0.92924 0.86360 0.92854 0.20998 0.13377 0.22523 1.17424 0.81425 0.72700 0.69675 0.90399 0.93165 0.87860 0.18708 0.23498 0.15240 1.17422 0.81431 0.72482 0.70081 0.92750 0.87842 0.91486 0.20937 0.15407 0.20571 1.17438 0.81405 0.73218 0.58657 0.86761 0.82221 0.89686 0.05868 0.04671 0.15176 1.17467 0.81393 0.81042 0.23653 0.85695 0.71310 0.85528 -0.00029 0.15431 0.04777 1.17436 0.81418 0.71741 0.79185 0.89883 0.78704 0.94722 0.19635 0.14922 0.26207 0.50677 0.22386 0.50905 0.26886 0.50855 0.28108 0.50976 0.26682 0.50937 0.26089 0.50855 0.28488 0.50700 0.22492 0.50853 0.27975 0.50914 0.27222 0.51110 0.25469 0.50451 0.18636 0.51098 0.23222 0.50123 0.22289 0.49679 0.21041 0.49550 0.41895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C H H H H H H H H H H H H H H H -0.006221 -0.309600 -0.242644 -0.621178 0.327367 -0.704882 -0.700928 -0.704092 -0.151009 0.337349 -0.738529 0.269373 0.222087 0.210363 0.223418 0.229739 0.206574 0.268081 0.211719 0.218644 0.234212 0.309132 0.256798 0.275881 0.292803 0.085544 0.00000 -6.15495457e-01 3.94670769e-01 1.46997324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5644 1.0032 3.7363 4.1730 -66.6544 -76.9623 -76.7714 2.7093 9.3206 -0.7750 6.8083 -3.4996 -3.3087 2.7093 9.3206 -0.7750 -80.4228 51.4026 21.5899 -29.4368 27.9450 29.1184 -20.3219 25.4499 19.1392 -6.4878 -2507.6261 -695.8262 -441.1908 256.1169 158.4449 190.3512 -81.7148 61.5574 -73.8432 -551.0100 -492.6374 -175.3919 -54.4778 49.8794 86.4342 0 -878.3044501 5.23E-9 2.017E-5 5.0617842,-2.6018819,-2.4599023,2.0143113,6.9296644,-0.5761627 C01 [X(C7H15N1O2S1)] -0.6154955 0.3946708 1.4699732 @ 0.000004141 0.000043802 0.000028978 -0.000029986 0.000006002 0.000046419 -0.000004695 -0.000022736 -0.000025321 0.000015142 -0.000006075 -0.000028065 0.000004117 -0.000001510 -0.000024355 0.000000261 -0.000032535 -0.000009452 0.000013001 0.000012133 0.000017716 0.000001212 0.000026718 -0.000028102 -0.000041613 0.000019059 -0.000027389 0.000076251 0.000021443 0.000030873 0.000014235 -0.000064437 -0.000039520 -0.000012045 0.000000513 0.000015646 -0.000008532 0.000011196 -0.000001312 0.000004042 0.000001829 0.000005979 -0.000006525 -0.000006800 -0.000012913 -0.000006441 0.000018382 -0.000010768 0.000006675 0.000003356 -0.000007437 -0.000007032 -0.000009390 0.000013231 0.000008419 -0.000006271 0.000006284 -0.000007267 -0.000010184 -0.000006899 -0.000003571 -0.000011471 0.000014029 -0.000003290 0.000012681 0.000007048 -0.000002286 -0.000004924 0.000006896 -0.000015138 -0.000006438 0.000013141 0.000003541 0.000015476 0.000005618 -0.000002617 -0.000009820 0.000009679 162.1454 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262729 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19457.inp" -scrdir="/scratch/" chk=000262729-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 000262729 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000042 0.107285 0.033812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.564092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.7746204862 148 336 148 48 48 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503474 0.000000 3.456161 2.349522 0.000000 4.173048 2.888470 3.343223 0.000000 5.648646 1.533481 2.930072 4.285928 0.000000 5.476570 2.501534 3.082795 5.285667 1.541214 0.000000 6.722853 2.386909 4.371795 4.929048 1.537660 2.547880 0.000000 6.354508 2.506012 3.085708 4.558415 1.541285 2.566965 2.548020 0.000000 2.860221 2.380498 2.490434 1.480961 3.852624 4.463931 4.706711 4.442853 0.000000 3.393705 1.391469 1.248885 2.426546 2.550233 3.081290 3.726781 3.085610 1.542297 0.000000 1.893517 3.728648 2.856086 2.464877 5.067102 5.406257 6.108593 5.507466 1.537725 2.529237 0.000000 4.929536 2.807927 2.451477 5.250223 2.193974 1.101061 3.509141 2.799593 4.309442 2.863021 4.972876 0.000000 5.236520 2.708760 3.555240 5.446485 2.188529 1.104304 2.780531 3.521265 4.468688 3.330911 5.413230 1.794918 0.000000 6.528213 3.460762 4.020859 6.276138 2.172788 1.105449 2.802692 2.846303 5.541015 4.125914 6.486111 1.792578 1.789721 0.000000 7.079729 2.620682 4.730093 4.604557 2.188309 3.509232 1.103970 2.773402 4.716401 3.953243 6.196253 4.356146 3.786527 3.820276 0.000000 6.533267 2.603644 4.720296 5.101244 2.185647 2.779746 1.103601 3.506946 4.713092 3.938070 6.117845 3.788625 2.555246 3.138258 1.791068 0.000000 7.634637 3.380297 5.104284 5.969824 2.176516 2.818295 1.104690 2.828568 5.745212 4.642934 7.098858 3.829532 3.156638 2.620925 1.792377 1.793268 0.000000 5.906851 2.825509 2.467671 4.537528 2.194839 2.789588 3.509965 1.100995 4.307725 2.884673 5.102440 2.570271 3.796496 3.165741 3.791754 4.354549 3.831192 0.000000 7.322341 3.462740 4.035664 5.645148 2.172714 2.858706 2.790229 1.105487 5.524751 4.134455 6.580336 3.201691 3.865858 2.693857 3.105956 3.814411 2.618992 1.792514 0.000000 6.691674 2.705514 3.539082 4.165766 2.189574 3.521208 2.793025 1.104578 4.413524 3.318954 5.561410 3.796745 4.355150 3.862747 2.561980 3.788659 3.190465 1.794781 1.788947 0.000000 2.915803 2.536520 3.219391 2.180112 4.024954 4.519574 4.625172 4.938685 1.115680 2.154250 2.180777 4.533321 4.259064 5.602864 4.696419 4.372635 5.693941 4.970965 5.960893 4.971088 0.000000 2.426253 3.997882 2.541312 2.827819 5.150288 5.475892 6.360766 5.304028 2.178011 2.653163 1.100056 4.888210 5.679325 6.493866 6.454232 6.540026 7.275403 4.712814 6.351463 5.371234 3.079158 0.000000 2.474946 4.554807 3.912405 2.639124 5.978594 6.427581 6.895227 6.400600 2.188547 3.482169 1.102715 6.052021 6.389036 7.514743 6.861628 6.861917 7.929761 6.044160 7.494378 6.320569 2.642730 1.797242 0.000000 4.427904 3.831119 4.248385 1.024381 5.265994 6.246683 5.800652 5.567177 2.116306 3.361961 2.704157 6.211552 6.323701 7.254324 5.406351 5.883469 6.862361 5.548652 6.646463 5.116051 2.572676 3.192057 2.440364 0.000000 4.958989 2.559364 3.637205 1.024552 3.827928 5.036408 4.229928 4.093471 2.109128 2.609298 3.383311 5.191535 5.234955 5.943936 3.750052 4.463130 5.257626 4.301559 5.123891 3.561611 2.563396 3.718968 3.638082 1.707718 0.000000 1.387831 4.896702 4.458675 4.344943 6.180211 6.103484 7.003277 7.079758 3.136100 4.043368 2.462204 5.763979 5.668360 7.176036 7.292600 6.631373 7.979644 6.808215 8.065257 7.328185 2.752831 3.357672 2.600633 4.375580 5.087278 0.000000 C7H15NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:6,7,8,11,9,10,5,4,3,2,1/E:(1,2,3)/CRV:6.3,9.1/rA:26SOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s4;s2s3s9;s1s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5718061 0.4909779 0.4379591 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= 24585 LenC2= 4739 LenP2D= 15789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.993711334887 -877.961444860991 0.032266473895 -878.164064481515 -0.202619620523 -877.546984183659 0.617080297856 -878.251060156074 -0.704075972415 -878.301689736452 -0.050629580378 -878.304118651706 -0.002428915254 -878.304427398846 -0.000308747140 -878.304439773723 -0.000012374877 -878.304423882834 0.000015890889 -878.304423895555 -0.000000012721 -878.304423981323 -0.000000085768 -878.304424044088 -0.000000062765 -878.304424080705 -0.000000036617 -878.304424081545 -0.000000000840 -878.304424081589 -0.000000000044 -878.304424081601 -0.000000000012 -878.304424082 17 8.748756034937e+02 -3.569164406094e+03 1.065209758033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.07D+02 3.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 1.94D+01 9.81D-01. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 9.50D-02 5.25D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 2.59D-05 4.62D-04. 40 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 1.43D-09 4.77D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 5.04D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.965 2.807 104.124 2.226 -0.049 90.568 163.918 8.668 174.799 0.925 -11.809 166.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929S Wed Mar 7 07:41:19 2018 -88.07476 -18.80007 -18.75808 -13.98520 -10.02484 -9.97673 -9.95102 -9.92712 -9.89304 -9.88799 -9.88678 -7.67647 -5.69981 -5.69515 -5.68484 -0.99991 -0.92735 -0.81835 -0.74046 -0.71601 -0.64053 -0.62970 -0.62753 -0.58660 -0.53105 -0.47346 -0.45551 -0.43841 -0.42947 -0.41083 -0.40650 -0.39667 -0.37382 -0.37040 -0.36735 -0.35697 -0.34200 -0.33654 -0.32696 -0.32374 -0.30856 -0.30768 -0.28893 -0.28352 -0.25499 -0.22552 -0.19832 -0.18699 -0.04699 0.00538 0.02169 0.04487 0.07607 0.08951 0.10919 0.11225 0.12030 0.12098 0.12796 0.13010 0.14601 0.15596 0.16105 0.16558 0.16869 0.17398 0.18784 0.19652 0.19967 0.20178 0.21499 0.23718 0.23785 0.26552 0.27611 0.27673 0.27941 0.28764 0.30080 0.31220 0.33704 0.36690 0.36790 0.37029 0.37274 0.38089 0.39957 0.41130 0.42483 0.44038 0.47602 0.48487 0.49647 0.51181 0.51775 0.52249 0.54028 0.57546 0.58530 0.62171 0.64148 0.69555 0.73454 0.74887 0.78912 0.83001 0.85536 0.87178 0.87944 0.89047 0.93480 0.94930 0.95912 0.96769 0.97878 0.99192 1.02838 1.05602 1.07260 1.10743 1.11829 1.13389 1.14064 1.18132 1.19256 1.21802 1.23789 1.25190 1.27444 1.29733 1.45338 1.70863 1.77829 5.12858 5.15285 5.16252 7.33641 22.39779 22.48099 22.56091 22.62408 22.62734 22.63358 22.64243 31.46775 41.54435 41.55811 191.55997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C H H H H H H H H H H H H H H H -0.006291 -0.309666 -0.242750 -0.621239 0.327226 -0.704827 -0.700786 -0.703989 -0.150791 0.337533 -0.738517 0.269331 0.222080 0.210383 0.223369 0.229720 0.206558 0.268035 0.211687 0.218624 0.234157 0.309123 0.256784 0.275882 0.292802 0.085560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.079268 -0.309666 -0.242750 -0.052554 0.327226 -0.003032 -0.041140 -0.005643 0.083367 0.337533 -0.172610 0.00000 7.56771619e-01 9.62033959e-01 -1.09426443e+00 1.18965220e+02 2.80668968e+00 1.04123512e+02 2.22632967e+00 -4.92718172e-02 9.05677271e+01 -14.3731 -4.8229 0.0014 0.0023 0.0026 8.0702 28.2106 46.5477 83.9767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1514 46.2459 83.9589 107.7749 138.4186 160.2044 176.4357 214.9729 224.7824 227.3361 238.7521 245.6639 290.9490 310.1802 335.9582 354.0262 380.4165 408.2386 447.8884 475.0553 585.8548 611.4480 675.9678 720.0159 757.5055 774.9279 808.3692 853.4973 915.8471 922.6456 954.4623 970.1559 1021.6689 1030.3485 1032.4151 1087.8268 1115.7372 1167.5218 1192.2754 1211.8489 1257.6787 1262.8257 1271.3206 1311.0610 1374.7384 1375.8529 1378.8948 1401.0156 1425.8719 1444.2734 1465.6564 1466.7187 1470.2309 1479.1858 1500.9325 1629.0085 1648.8985 2424.9253 2899.5589 2989.7470 2991.0376 2995.9449 3041.6469 3081.2174 3084.7274 3095.0539 3097.6542 3115.0529 3118.9216 3130.4475 3460.7110 3593.0480 4.2323 4.3333 5.7088 3.1048 3.2652 1.1199 3.2604 1.7515 1.1283 1.3077 1.2341 1.1112 2.4523 3.5303 2.8279 2.8192 4.8034 2.7391 3.1828 2.5894 1.6371 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