Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9459,-1.5363,.7629;-2.552,-1.8874,.0682;-2.4125,-1.63,1.5981;1.2194,1.1301,1.8388;.0097,1.4902,-2.9311;-.2797,-2.0204,.7294;1.4908,-.9899,-1.8043;1.2682,-1.4531,-.9799;.6974,1.9518,1.5384;-.1868,1.6348,1.084;2.4469,-1.0158,-1.8824;1.2284,2.4463,.8131;.2952,1.344,-2.0257;.7688,.4722,-2.0098;1.9377,-.1772,2.1456;2.1624,-.3907,3.0535;.6948,-2.1421,.6862;.8666,-3.0809,.7963;-1.2917,1.1768,.2464;-1.5948,.2669,.4114;-.9553,1.2142,-.6696;-3.6095,-2.41,-1.1263;-4.3995,-1.9249,-1.3755;-3.7614,-3.3232,-1.3767;1.8493,2.9833,-.4556;1.8384,3.9317,-.6057;1.3748,2.5539,-1.1953;1.5504,-.9702,1.727; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.1194474053 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.642e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.172 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9459,-1.5363,.7629;-2.552,-1.8874,.0682;-2.4125,-1.63,1.5981;1.2194,1.1301,1.8388;.0097,1.4902,-2.9311;-.2797,-2.0204,.7294;1.4908,-.9899,-1.8043;1.2682,-1.4531,-.9799;.6974,1.9518,1.5384;-.1868,1.6348,1.084;2.4469,-1.0158,-1.8824;1.2284,2.4463,.8131;.2952,1.344,-2.0257;.7688,.4722,-2.0098;1.9377,-.1772,2.1456;2.1624,-.3907,3.0535;.6948,-2.1421,.6862;.8666,-3.0809,.7963;-1.2917,1.1768,.2464;-1.5948,.2669,.4114;-.9553,1.2142,-.6696;-3.6095,-2.41,-1.1263;-4.3995,-1.9249,-1.3755;-3.7614,-3.3232,-1.3767;1.8493,2.9833,-.4556;1.8384,3.9317,-.6057;1.3748,2.5539,-1.1953;1.5504,-.9702,1.727; -686.93106579 599.11944741 -1286.05051319 -2128.00858430 841.95807111 -1369.67173267 682.74066689 2.00613761 45.000017313233 45.000017313233 90.000034626465 -45.144597910240 -4.024124810579 -49.168722720819 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-19.7202 -19.6542 -19.5888 -17.2898 -17.1323 -16.5452 -16.4230 -15.9058 -15.5570 -15.4702 -15.3328 -14.8752 -14.2555 -14.1951 -14.1631 -13.9194 -13.7405 -13.6593 -13.5431 -13.4632 -1.0137 -0.3042 0.1449 0.6069 0.7617 1.1832 1.4482 2.0928 2.2428 3.6601 3.7217 4.1904 4.5467 4.9356 5.4508 5.7998 6.2769 6.6874 6.9169 17.3030 18.2437 18.2924 19.1290 19.3118 19.5340 19.9516 20.2463 20.5312 20.7072 20.8876 21.5160 21.8523 22.4669 22.5562 22.6256 22.7372 23.0432 23.3944 23.7041 23.8836 23.9661 24.5150 24.6840 25.8457 25.8874 26.1634 26.7726 27.2148 27.7773 28.2380 28.3585 28.6268 28.7814 28.8497 29.3072 29.6641 29.9373 30.3362 30.6559 30.7851 31.8510 33.6999 34.1613 34.7256 35.6129 42.6353 43.1960 43.4510 43.6631 44.2578 44.3676 44.4093 44.5138 44.6019 44.6751 44.7403 44.8035 44.8384 44.8801 44.9519 44.9593 45.0241 45.1263 45.1776 45.2999 45.3574 45.4378 45.4846 46.4734 46.6634 47.0439 47.7100 48.3372 48.6371 49.5655 49.6662 50.1723 50.6917 51.1160 51.2705 61.6019 64.0799 64.4737 64.9239 65.2375 65.7303 66.0758 66.5262 68.6544 68.9322 69.3695 69.6569 70.3161 70.5863 70.9931 71.9897 72.8616 74.8662 75.6728 682.7337 683.7640 686.9819 687.4031 689.3147 691.0582 691.1245 691.6811 694.4900 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.883290 0.486560 0.451571 0.500477 0.448647 0.475168 -0.863737 0.456534 -0.883170 0.495361 0.443975 0.499511 -0.889996 0.476536 -0.871415 0.453183 -0.877967 0.451082 -0.893267 0.457999 0.459918 -0.834862 0.456612 0.456630 -0.860818 0.454292 0.466196 0.468271 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8833 0.5134 0.5484 0.4995 0.5514 0.5248 8.8637 0.5435 8.8832 0.5046 0.5560 0.5005 8.8900 0.5235 8.8714 0.5468 8.8780 0.5489 8.8933 0.5420 0.5401 8.8349 0.5434 0.5434 8.8608 0.5457 0.5338 0.5317 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8833 0.4866 0.4516 0.5005 0.4486 0.4752 -0.8637 0.4565 -0.8832 0.4954 0.4440 0.4995 -0.8900 0.4765 -0.8714 0.4532 -0.8780 0.4511 -0.8933 0.4580 0.4599 -0.8349 0.4566 0.4566 -0.8608 0.4543 0.4662 0.4683 1.7017 0.7858 0.7787 0.7769 0.7824 0.7937 1.6780 0.8080 1.7045 0.7793 0.7853 0.7772 1.6868 0.7961 1.6828 0.7788 1.6990 0.7799 1.6726 0.8099 0.8081 1.7075 0.7744 0.7745 1.7002 0.7780 0.8006 0.7999 1.7017 0.7858 0.7787 0.7769 0.7824 0.7937 1.6780 0.8080 1.7045 0.7793 0.7853 0.7772 1.6868 0.7961 1.6828 0.7788 1.6990 0.7799 1.6726 0.8099 0.8081 1.7075 0.7744 0.7745 1.7002 0.7780 0.8006 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6339 0.7770 0.1397 0.1153 0.1492 0.5628 0.2110 0.7804 0.6499 0.6968 0.7851 0.1701 0.1095 0.5264 0.5532 0.2509 0.2235 0.6229 0.1225 0.1251 0.7760 0.6677 0.7780 0.1280 0.6911 0.6828 0.7737 0.7736 0.7753 0.6722 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009792267 -686.865636749463 -1.37116 0.14534 -1.22583 -2.46431 0.60281 -1.86149 -0.69306 0.46025 -0.23281 2.24098 5.69613 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.945,-1.5338,.7613;-2.5513,-1.8857,.0672;-2.4108,-1.6279,1.597;1.2248,1.1327,1.8373;.0093,1.4921,-2.9309;-.28,-2.0208,.7288;1.4902,-.9889,-1.8033;1.2688,-1.4513,-.9778;.6962,1.9512,1.54;-.1865,1.6297,1.0857;2.4457,-1.018,-1.8857;1.2228,2.4502,.8144;.2965,1.3444,-2.0264;.7638,.4689,-2.011;1.9374,-.1772,2.1482;2.1605,-.3919,3.0563;.6946,-2.1412,.6857;.8673,-3.0798,.7953;-1.2921,1.1784,.2457;-1.5962,.2684,.4084;-.9552,1.217,-.6701;-3.609,-2.4105,-1.1263;-4.3995,-1.9261,-1.3749;-3.7603,-3.3253,-1.3752;1.8493,2.9805,-.4546;1.8407,3.9287,-.6057;1.374,2.5518,-1.1943;1.5538,-.9712,1.7269; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.1643312342 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.643e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.256 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.945,-1.5338,.7613;-2.5513,-1.8857,.0672;-2.4108,-1.6279,1.597;1.2248,1.1327,1.8373;.0093,1.4921,-2.9309;-.28,-2.0208,.7288;1.4902,-.9889,-1.8033;1.2688,-1.4513,-.9778;.6962,1.9512,1.54;-.1865,1.6297,1.0857;2.4457,-1.018,-1.8857;1.2228,2.4502,.8144;.2965,1.3444,-2.0264;.7638,.4689,-2.011;1.9374,-.1772,2.1482;2.1605,-.3919,3.0563;.6946,-2.1412,.6857;.8673,-3.0798,.7953;-1.2921,1.1784,.2457;-1.5962,.2684,.4084;-.9552,1.217,-.6701;-3.609,-2.4105,-1.1263;-4.3995,-1.9261,-1.3749;-3.7603,-3.3253,-1.3752;1.8493,2.9805,-.4546;1.8407,3.9287,-.6057;1.374,2.5518,-1.1943;1.5538,-.9712,1.7269; -686.93108802 599.16433123 -1286.09541925 -2128.10295864 842.00753939 -1369.66938896 682.73830094 2.00614113 45.000015037699 45.000015037699 90.000030075398 -45.144311244592 -4.024135992410 -49.168447237002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.2339 65.7357 66.0754 66.5499 68.6322 68.9239 69.3527 69.6557 70.3080 70.5923 71.0035 71.9842 72.8841 74.8451 75.6704 682.7296 683.7666 686.9819 687.4066 689.3194 691.0509 691.1337 691.6857 694.4914 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.883245 0.486523 0.451588 0.500846 0.448597 0.475203 -0.864105 0.456635 -0.882963 0.495111 0.444156 0.499219 -0.890127 0.476801 -0.871646 0.453183 -0.877934 0.451021 -0.893044 0.458077 0.459712 -0.834881 0.456668 0.456647 -0.860807 0.454122 0.466352 0.468291 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8832 0.5135 0.5484 0.4992 0.5514 0.5248 8.8641 0.5434 8.8830 0.5049 0.5558 0.5008 8.8901 0.5232 8.8716 0.5468 8.8779 0.5490 8.8930 0.5419 0.5403 8.8349 0.5433 0.5434 8.8608 0.5459 0.5336 0.5317 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6965 0.7849 0.1701 0.1098 0.5264 0.5532 0.2512 0.2239 0.6226 0.1226 0.1253 0.7760 0.6679 0.7780 0.1277 0.6910 0.6829 0.7736 0.7735 0.7754 0.6718 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009793021 -686.865633245449 -1.37111 0.14452 -1.22659 -2.47072 0.60214 -1.86857 -0.69934 0.46146 -0.23787 2.24782 5.71349 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9441,-1.5325,.7598;-2.5508,-1.8848,.0662;-2.4095,-1.6258,1.5959;1.2204,1.1316,1.8411;.01,1.4918,-2.9316;-.2791,-2.0199,.7283;1.4881,-.9886,-1.8035;1.2677,-1.4502,-.9772;.6955,1.9515,1.541;-.1877,1.633,1.0854;2.4432,-1.0203,-1.8892;1.2257,2.4463,.8153;.2952,1.3442,-2.0265;.7672,.471,-2.0104;1.938,-.1768,2.1491;2.1608,-.392,3.0572;.6955,-2.1405,.685;.868,-3.0792,.7941;-1.2923,1.1793,.2456;-1.5954,.269,.4083;-.9556,1.218,-.6704;-3.6086,-2.4112,-1.1264;-4.3995,-1.9274,-1.3745;-3.7595,-3.3266,-1.3739;1.8487,2.9788,-.4547;1.8399,3.9269,-.606;1.3734,2.5497,-1.1943;1.5545,-.9709,1.7277; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.2158937430 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.644e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.261 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9441,-1.5325,.7598;-2.5508,-1.8848,.0662;-2.4095,-1.6258,1.5959;1.2204,1.1316,1.8411;.01,1.4918,-2.9316;-.2791,-2.0199,.7283;1.4881,-.9886,-1.8035;1.2677,-1.4502,-.9772;.6955,1.9515,1.541;-.1877,1.633,1.0854;2.4432,-1.0203,-1.8892;1.2257,2.4463,.8153;.2952,1.3442,-2.0265;.7672,.471,-2.0104;1.938,-.1768,2.1491;2.1608,-.392,3.0572;.6955,-2.1405,.685;.868,-3.0792,.7941;-1.2923,1.1793,.2456;-1.5954,.269,.4083;-.9556,1.218,-.6704;-3.6086,-2.4112,-1.1264;-4.3995,-1.9274,-1.3745;-3.7595,-3.3266,-1.3739;1.8487,2.9788,-.4547;1.8399,3.9269,-.606;1.3734,2.5497,-1.1943;1.5545,-.9709,1.7277; -686.93111987 599.21589374 -1286.14701361 -2128.20631677 842.05930316 -1369.66865112 682.73753126 2.00614231 45.000016245001 45.000016245001 90.000032490002 -45.144238674622 -4.024160768640 -49.168399443262 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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65.2336 65.7427 66.0749 66.5480 68.6285 68.9306 69.3490 69.6521 70.3108 70.6016 70.9935 71.9887 72.8987 74.8417 75.6717 682.7294 683.7668 686.9837 687.4113 689.3197 691.0491 691.1405 691.6948 694.4906 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.883236 0.486572 0.451559 0.500588 0.448652 0.475214 -0.864218 0.456773 -0.882947 0.495227 0.444127 0.499345 -0.890180 0.476826 -0.871395 0.453137 -0.877906 0.451052 -0.893249 0.458084 0.459884 -0.834848 0.456687 0.456640 -0.861026 0.454159 0.466269 0.468211 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8832 0.5134 0.5484 0.4994 0.5513 0.5248 8.8642 0.5432 8.8829 0.5048 0.5559 0.5007 8.8902 0.5232 8.8714 0.5469 8.8779 0.5489 8.8932 0.5419 0.5401 8.8348 0.5433 0.5434 8.8610 0.5458 0.5337 0.5318 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8832 0.4866 0.4516 0.5006 0.4487 0.4752 -0.8642 0.4568 -0.8829 0.4952 0.4441 0.4993 -0.8902 0.4768 -0.8714 0.4531 -0.8779 0.4511 -0.8932 0.4581 0.4599 -0.8348 0.4567 0.4566 -0.8610 0.4542 0.4663 0.4682 1.7019 0.7858 0.7787 0.7768 0.7824 0.7937 1.6774 0.8079 1.7048 0.7794 0.7852 0.7774 1.6868 0.7957 1.6827 0.7788 1.6991 0.7799 1.6728 0.8098 0.8082 1.7075 0.7743 0.7745 1.7000 0.7781 0.8007 0.7998 1.7019 0.7858 0.7787 0.7768 0.7824 0.7937 1.6774 0.8079 1.7048 0.7794 0.7852 0.7774 1.6868 0.7957 1.6827 0.7788 1.6991 0.7799 1.6728 0.8098 0.8082 1.7075 0.7743 0.7745 1.7000 0.7781 0.8007 0.7998 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6337 0.7770 0.1398 0.1155 0.1493 0.5631 0.2105 0.7803 0.6498 0.6961 0.7849 0.1703 0.1100 0.5262 0.5533 0.2512 0.2236 0.6223 0.1225 0.1256 0.7760 0.6681 0.7780 0.1276 0.6909 0.6828 0.7735 0.7735 0.7754 0.6716 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009794589 -686.865640290699 -1.36572 0.14297 -1.22275 -2.47407 0.60053 -1.87355 -0.69757 0.46161 -0.23596 2.24966 5.71819 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9427,-1.531,.7584;-2.5493,-1.884,.0649;-2.4084,-1.6231,1.5943;1.218,1.131,1.8434;.0102,1.4933,-2.9318;-.2772,-2.0176,.7261;1.4857,-.9885,-1.8042;1.2664,-1.4498,-.9774;.6947,1.9514,1.5424;-.1887,1.6344,1.0858;2.4406,-1.022,-1.8926;1.2262,2.4446,.8165;.2957,1.3447,-2.0269;.7653,.4701,-2.0111;1.9384,-.1766,2.1508;2.1609,-.3917,3.059;.6974,-2.1394,.6842;.8687,-3.0785,.792;-1.2923,1.1806,.2451;-1.5949,.27,.4075;-.955,1.2194,-.6707;-3.6081,-2.4128,-1.1254;-4.3992,-1.9296,-1.3743;-3.7584,-3.3279,-1.3721;1.8489,2.9761,-.454;1.8409,3.9242,-.6059;1.3731,2.5469,-1.1934;1.5526,-.9698,1.7306; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.2785313809 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.645e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.083 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.7849 0.1705 0.1103 0.5262 0.5533 0.2512 0.2236 0.6220 0.1226 0.1259 0.7761 0.6683 0.7779 0.1275 0.6908 0.6828 0.7735 0.7735 0.7754 0.6713 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009796805 -686.865642519409 -1.37039 0.14314 -1.22725 -2.47481 0.59846 -1.87635 -0.70027 0.46219 -0.23809 2.25466 5.73090 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.9427,-1.531,.7584;-2.5493,-1.884,.0649;-2.4084,-1.6231,1.5943;1.218,1.131,1.8434;.0102,1.4933,-2.9318;-.2772,-2.0176,.7261;1.4857,-.9885,-1.8042;1.2664,-1.4498,-.9774;.6947,1.9514,1.5424;-.1887,1.6344,1.0858;2.4406,-1.022,-1.8926;1.2262,2.4446,.8165;.2957,1.3447,-2.0269;.7653,.4701,-2.0111;1.9384,-.1766,2.1508;2.1609,-.3917,3.059;.6974,-2.1394,.6842;.8687,-3.0785,.792;-1.2923,1.1806,.2451;-1.5949,.27,.4075;-.955,1.2194,-.6707;-3.6081,-2.4128,-1.1254;-4.3992,-1.9296,-1.3743;-3.7584,-3.3279,-1.3721;1.8489,2.9761,-.454;1.8409,3.9242,-.6059;1.3731,2.5469,-1.1934;1.5526,-.9698,1.7306; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.2785313809 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.645e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.041 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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