From owner-chemistry@ccl.net Wed Jan 22 22:48:01 2020 From: "Nikiwe Mhlanga mhlanga.nikiwe^gmail.com" To: CCL Subject: CCL:G: molecular orbitals' calculation failure Message-Id: <-53966-200122121739-22723-SPus8hWK/kqeYFDR1IAFuw---server.ccl.net> X-Original-From: Nikiwe Mhlanga Content-Type: multipart/alternative; boundary="00000000000008e378059cbdb32f" Date: Wed, 22 Jan 2020 19:17:01 +0200 MIME-Version: 1.0 Sent to CCL by: Nikiwe Mhlanga [mhlanga.nikiwe a gmail.com] --00000000000008e378059cbdb32f Content-Type: text/plain; charset="UTF-8" Dear CCL subscribers, We are using Gaussian to calculate vibrational frequencies for our Agcitrate systems. Using the ONIOM approach the system is treated at QM and MM level. We are also interested in the molecular orbitals of this system and we seem to be struggling as it keeps complaining of space if we use either pop=nba, save, full or pop=nbo,savenbo, full. We have increased the memory but the error is still persisting. The error Leave Link 601 at Wed Jan 22 14:33:43 2020, MaxMem= 5368709120 cpu: 0.8 elap: 0.8 (Enter /apps/chpc/chem/gaussian16/B01/g16/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ag92-citrate Storage needed: 337628 in NPA, 412946 in NBO (5368643488 available) Error in SR CORTBL Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l607.exe at Wed Jan 22 14:33:55 2020. Job cpu time: 0 days 0 hours 0 minutes 16.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 11.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Input file %chk=Ag92Citr.chk %mem=40GB %lindaworkers=cnode1149.cm.cluster,cnode1150.cm.cluster #p opt freq oniom(b3lyp/6-311+g(d,p):uff) pop=(nbo,savenbo,full) geom=connectivity scf Ag92-citrate -1 1 0 1 0 1 Ag-Ag1+1 0 0.247700 0.226900 0.271900 L Ag-Ag1+1 0 0.253000 2.471900 2.510700 L Ag-Ag1+1 0 2.490200 0.215800 2.521000 L Ag-Ag1+1 0 2.533200 2.462900 0.271600 L Ag-Ag1+1 0 -4.362500 -6.602700 -6.595200 L Ag-Ag1+1 0 0.250100 -6.600200 -6.585700 L Ag-Ag1+1 0 -6.600300 -4.351100 -6.590200 L Ag-Ag1+1 0 -4.354000 -4.342700 -8.778900 L Ag-Ag1+1 0 -4.363500 -2.042800 -6.645500 L Ag-Ag1+1 0 -2.053500 -4.380400 -6.648600 L Ag-Ag1+1 0 -2.056500 -2.053200 -8.882200 L Ag-Ag1+1 0 0.246200 -4.352800 -8.784900 L Ag-Ag1+1 0 0.249100 -2.073400 -6.660200 L Ag-Ag1+1 0 2.502500 -4.365100 -6.586600 L Ag-Ag1+1 0 -6.594500 0.250200 -6.579600 L Ag-Ag1+1 0 -4.346600 0.248500 -8.778400 L Ag-Ag1+1 0 -4.350900 2.495000 -6.583100 L Ag-Ag1+1 0 -2.030800 0.250600 -6.659600 L Ag-Ag1+1 0 0.258300 0.231100 -8.781300 L Ag-Ag1+1 0 0.271400 2.473900 -6.579100 L Ag-Ag1+1 0 2.503200 0.208900 -6.581700 L Ag-Ag1+1 0 -6.602200 -6.598100 -4.340300 L Ag-Ag1+1 0 -4.353600 -8.783200 -4.336200 L Ag-Ag1+1 0 -4.368300 -6.650000 -2.033900 L Ag-Ag1+1 0 -2.062100 -8.890400 -2.042900 L Ag-Ag1+1 0 -2.053900 -6.656400 -4.365000 L Ag-Ag1+1 0 0.240700 -8.794900 -4.339700 L Ag-Ag1+1 0 0.244600 -6.680500 -2.046300 L Ag-Ag1+1 0 2.503200 -6.603100 -4.339800 L Ag-Ag1+1 0 -8.784200 -4.347500 -4.331700 L Ag-Ag1+1 0 -8.885500 -2.056800 -2.037100 L Ag-Ag1+1 0 -6.648600 -4.365000 -2.033700 L Ag-Ag1+1 0 -6.650400 -2.047400 -4.363800 L Ag-Ag1+1 0 -4.353400 -4.351900 -4.343100 L Ag-Ag1+1 0 -4.359300 -2.053700 -2.039300 L Ag-Ag1+1 0 -2.054600 -4.368600 -2.038900 L Ag-Ag1+1 0 -2.051600 -2.059400 -4.351700 L Ag-Ag1+1 0 0.245300 -4.362500 -4.337700 L Ag-Ag1+1 0 0.252600 -2.069100 -2.032100 L Ag-Ag1+1 0 2.545000 -4.386600 -2.024100 L Ag-Ag1+1 0 2.541700 -2.082700 -4.357500 L Ag-Ag1+1 0 4.689700 -4.360600 -4.324800 L Ag-Ag1+1 0 4.775500 -2.096100 -2.030400 L Ag-Ag1+1 0 -8.790800 0.245600 -4.332000 L Ag-Ag1+1 0 -6.663100 0.247000 -2.048200 L Ag-Ag1+1 0 -6.586700 2.495200 -4.332400 L Ag-Ag1+1 0 -4.342100 0.247100 -4.338900 L Ag-Ag1+1 0 -4.351900 2.551200 -2.031400 L Ag-Ag1+1 0 -2.048100 0.249100 -2.035400 L Ag-Ag1+1 0 -2.046300 2.539300 -4.370800 L Ag-Ag1+1 0 0.251700 0.228000 -4.337400 L Ag-Ag1+1 0 0.263000 2.529000 -2.027400 L Ag-Ag1+1 0 2.556800 0.214100 -2.026200 L Ag-Ag1+1 0 2.542100 2.453200 -4.317700 L Ag-Ag1+1 0 4.699900 0.168700 -4.320400 L Ag-Ag1+1 0 -4.336300 4.683500 -4.323300 L Ag-Ag1+1 0 -2.044700 4.757800 -2.034400 L Ag-Ag1+1 0 0.255100 4.638700 -4.317600 L Ag-Ag1+1 0 -6.594100 -6.589000 0.262000 L Ag-Ag1+1 0 -4.351100 -8.786500 0.256300 L Ag-Ag1+1 0 -4.359500 -6.596800 2.511400 L Ag-Ag1+1 0 -2.042200 -6.674200 0.273000 L Ag-Ag1+1 0 0.241900 -8.804900 0.246700 L Ag-Ag1+1 0 0.248500 -6.609800 2.512300 L Ag-Ag1+1 0 2.485000 -6.613300 0.267500 L Ag-Ag1+1 0 -8.782400 -4.339800 0.260900 L Ag-Ag1+1 0 -6.589800 -4.346100 2.510400 L Ag-Ag1+1 0 -6.663200 -2.031300 0.271300 L Ag-Ag1+1 0 -4.347100 -4.346300 0.266000 L Ag-Ag1+1 0 -4.366600 -2.042200 2.571600 L Ag-Ag1+1 0 -2.056000 -4.390400 2.571800 L Ag-Ag1+1 0 -2.053200 -2.058400 0.280800 L Ag-Ag1+1 0 0.241600 -4.365100 0.265000 L Ag-Ag1+1 0 0.245000 -2.075300 2.586600 L Ag-Ag1+1 0 2.492700 -4.367600 2.512500 L Ag-Ag1+1 0 2.555800 -2.080000 0.289500 L Ag-Ag1+1 0 4.687400 -4.370900 0.260200 L Ag-Ag1+1 0 -8.799800 0.248400 0.241900 L Ag-Ag1+1 0 -6.605500 0.251200 2.503800 L Ag-Ag1+1 0 -6.599900 2.490900 0.252300 L Ag-Ag1+1 0 -4.348400 0.245300 0.260600 L Ag-Ag1+1 0 -4.354700 2.488200 2.502900 L Ag-Ag1+1 0 -2.045900 0.262800 2.588500 L Ag-Ag1+1 0 -2.049000 2.548900 0.287700 L Ag-Ag1+1 0 4.696900 0.173900 0.272300 L Ag-Ag1+1 0 -4.349200 4.684500 0.248300 L Ag-Ag1+1 0 0.250100 4.660600 0.258900 L Ag-Ag1+1 0 -4.349100 -4.341400 4.704900 L Ag-Ag1+1 0 -2.059300 -2.058600 4.797300 L Ag-Ag1+1 0 0.237700 -4.359100 4.710700 L Ag-Ag1+1 0 -4.354600 0.242600 4.704100 L Ag-Ag1+1 0 0.248800 0.227700 4.714700 L C-C_R 0 6.093100 5.328100 -4.013200 H C-C_3 0 4.617800 5.609600 -3.696500 H C-C_3 0 4.484400 5.356000 -2.189500 H O-O_R 0 6.533200 4.029900 -4.665900 H Na-Na 0 5.928000 3.759200 -6.978600 H O-O_R 0 7.110300 6.361700 -3.609400 H O-O_3 0 5.391000 6.094600 -1.247900 H H-H_ 0 5.126600 7.171100 -1.279200 H C-C_3 0 3.094400 5.374400 -1.607400 H C-C_R 0 2.467800 6.741500 -1.644900 H O-O_R 0 1.363100 6.987600 -2.614300 H Na-Na 0 0.290500 9.115700 -2.607000 H C-C_R 0 4.570000 3.901400 -1.916500 L H-H_ 95 O-O_R 0 4.484300 2.996500 -3.127400 L O-O_R 0 4.462000 3.500300 -0.454300 L H-H_ 0 3.929900 4.949800 -4.309500 H H-H_ 0 4.374300 6.700900 -3.910800 H O-O_R 0 2.769500 7.704000 -0.538800 H H-H_ 0 3.213900 5.114700 -0.509100 H H-H_ 0 2.444700 4.617600 -2.146400 H 1 2 1.0 3 1.0 4 1.0 39 1.0 49 1.0 52 1.0 53 1.0 72 1.0 74 1.0 76 1.0 83 1.0 84 1.0 2 3 1.0 4 1.0 83 1.0 84 1.0 87 1.0 92 1.0 3 4 1.0 74 1.0 76 1.0 85 1.0 92 1.0 4 52 1.0 53 1.0 85 1.0 87 1.0 107 1.0 5 7 1.0 8 1.0 10 1.0 22 1.0 23 1.0 26 1.0 34 1.0 6 10 1.0 12 1.0 14 1.0 26 1.0 27 1.0 29 1.0 38 1.0 7 8 1.0 9 1.0 22 1.0 30 1.0 33 1.0 34 1.0 8 9 1.0 10 1.0 11 1.0 9 10 1.0 11 1.0 15 1.0 16 1.0 18 1.0 33 1.0 34 1.0 37 1.0 47 1.0 10 11 1.0 12 1.0 13 1.0 26 1.0 34 1.0 37 1.0 38 1.0 11 12 1.0 13 1.0 16 1.0 18 1.0 19 1.0 12 13 1.0 14 1.0 13 14 1.0 18 1.0 19 1.0 21 1.0 37 1.0 38 1.0 41 1.0 51 1.0 14 29 1.0 38 1.0 41 1.0 42 1.0 15 16 1.0 17 1.0 33 1.0 44 1.0 46 1.0 47 1.0 16 17 1.0 18 1.0 17 18 1.0 46 1.0 47 1.0 50 1.0 56 1.0 18 19 1.0 20 1.0 37 1.0 47 1.0 50 1.0 51 1.0 19 20 1.0 21 1.0 20 21 1.0 50 1.0 51 1.0 54 1.0 58 1.0 21 41 1.0 51 1.0 54 1.0 55 1.0 22 23 1.0 24 1.0 30 1.0 32 1.0 34 1.0 23 24 1.0 25 1.0 26 1.0 24 25 1.0 26 1.0 32 1.0 34 1.0 36 1.0 59 1.0 60 1.0 62 1.0 69 1.0 25 26 1.0 27 1.0 28 1.0 60 1.0 62 1.0 63 1.0 26 27 1.0 28 1.0 34 1.0 36 1.0 38 1.0 27 28 1.0 29 1.0 28 29 1.0 36 1.0 38 1.0 40 1.0 62 1.0 63 1.0 65 1.0 73 1.0 29 38 1.0 40 1.0 42 1.0 30 31 1.0 32 1.0 33 1.0 31 32 1.0 33 1.0 44 1.0 45 1.0 66 1.0 68 1.0 78 1.0 32 33 1.0 34 1.0 35 1.0 59 1.0 66 1.0 68 1.0 69 1.0 33 34 1.0 35 1.0 44 1.0 45 1.0 47 1.0 34 35 1.0 36 1.0 37 1.0 35 36 1.0 37 1.0 45 1.0 47 1.0 49 1.0 68 1.0 69 1.0 72 1.0 81 1.0 36 37 1.0 38 1.0 39 1.0 62 1.0 69 1.0 72 1.0 73 1.0 37 38 1.0 39 1.0 47 1.0 49 1.0 51 1.0 38 39 1.0 40 1.0 41 1.0 39 40 1.0 41 1.0 49 1.0 51 1.0 53 1.0 72 1.0 73 1.0 76 1.0 40 41 1.0 42 1.0 43 1.0 65 1.0 73 1.0 76 1.0 77 1.0 41 42 1.0 43 1.0 51 1.0 53 1.0 55 1.0 42 43 1.0 43 53 1.0 55 1.0 76 1.0 77 1.0 85 1.0 44 45 1.0 46 1.0 45 46 1.0 47 1.0 48 1.0 68 1.0 78 1.0 80 1.0 81 1.0 46 47 1.0 48 1.0 56 1.0 47 48 1.0 49 1.0 50 1.0 48 49 1.0 50 1.0 56 1.0 57 1.0 80 1.0 81 1.0 84 1.0 86 1.0 49 50 1.0 51 1.0 52 1.0 72 1.0 81 1.0 84 1.0 50 51 1.0 52 1.0 56 1.0 57 1.0 58 1.0 51 52 1.0 53 1.0 54 1.0 52 53 1.0 54 1.0 57 1.0 58 1.0 84 1.0 87 1.0 53 54 1.0 55 1.0 76 1.0 85 1.0 54 55 1.0 58 1.0 106 1.0 55 56 57 1.0 57 58 1.0 84 1.0 86 1.0 87 1.0 58 59 60 1.0 61 1.0 66 1.0 67 1.0 69 1.0 60 61 1.0 62 1.0 61 62 1.0 67 1.0 69 1.0 71 1.0 88 1.0 62 63 1.0 64 1.0 69 1.0 71 1.0 73 1.0 63 64 1.0 65 1.0 64 65 1.0 71 1.0 73 1.0 75 1.0 90 1.0 65 73 1.0 75 1.0 77 1.0 66 67 1.0 68 1.0 67 68 1.0 69 1.0 70 1.0 88 1.0 68 69 1.0 70 1.0 78 1.0 79 1.0 81 1.0 69 70 1.0 71 1.0 72 1.0 70 71 1.0 72 1.0 79 1.0 81 1.0 83 1.0 88 1.0 89 1.0 91 1.0 71 72 1.0 73 1.0 74 1.0 88 1.0 89 1.0 90 1.0 72 73 1.0 74 1.0 81 1.0 83 1.0 73 74 1.0 75 1.0 76 1.0 74 75 1.0 76 1.0 83 1.0 89 1.0 90 1.0 92 1.0 75 76 1.0 77 1.0 90 1.0 76 77 1.0 85 1.0 77 78 79 1.0 80 1.0 79 80 1.0 81 1.0 82 1.0 91 1.0 80 81 1.0 82 1.0 86 1.0 81 82 1.0 83 1.0 84 1.0 82 83 1.0 84 1.0 86 1.0 91 1.0 83 84 1.0 89 1.0 91 1.0 92 1.0 84 86 1.0 87 1.0 85 86 87 88 89 1.0 89 90 1.0 91 1.0 92 1.0 90 91 92 93 94 1.0 96 1.0 98 2.0 94 95 1.0 108 1.0 109 1.0 95 99 1.0 101 1.0 105 1.0 96 97 1.0 97 98 99 100 1.0 100 101 102 1.0 111 1.0 112 1.0 102 103 1.0 110 2.0 103 104 1.0 104 105 106 1.0 107 1.5 106 107 108 109 110 111 112 Your help will be appreciated. Kind regards Nikiwe Mhlanga Scientist Mintek Randburg South Africa --00000000000008e378059cbdb32f Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+RGVhciBDQ0wgc3Vic2NyaWJlcnMsPGJyPg0KPGJyPg0KV2UgYXJlIHVz aW5nIEdhdXNzaWFuIHRvIGNhbGN1bGF0ZSB2aWJyYXRpb25hbCBmcmVxdWVuY2llcyBmb3Igb3Vy PGJyPg0KQWdjaXRyYXRlIHN5c3RlbXMuwqAgVXNpbmcgdGhlIE9OSU9NIGFwcHJvYWNoIHRoZSBz eXN0ZW0gaXMgdHJlYXRlZCBhdCBRTTxicj4NCmFuZCBNTSBsZXZlbC7CoCBXZSBhcmUgYWxzbyBp bnRlcmVzdGVkIGluIHRoZSBtb2xlY3VsYXIgb3JiaXRhbHMgb2YgdGhpczxicj4NCnN5c3RlbSBh bmQgd2Ugc2VlbSB0byBiZSBzdHJ1Z2dsaW5nIGFzIGl0IGtlZXBzIGNvbXBsYWluaW5nIG9mIHNw YWNlIGlmIHdlPGJyPg0KdXNlIGVpdGhlciBwb3A9bmJhLCBzYXZlLCBmdWxsIG9yIHBvcD1uYm8s c2F2ZW5ibywgZnVsbC7CoCBXZSBoYXZlIGluY3JlYXNlZDxicj4NCnRoZSBtZW1vcnkgYnV0IHRo ZSBlcnJvciBpcyBzdGlsbCBwZXJzaXN0aW5nLjxicj4NClRoZSBlcnJvcjxicj4NCjxicj4NCsKg TGVhdmUgTGlua8KgIDYwMSBhdCBXZWQgSmFuIDIyIDE0OjMzOjQzIDIwMjAsIE1heE1lbT3CoCA1 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